diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..a5c32c6cadf2c2e820a49d3464623dd5fa502135 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 64, + "local_idx": 4, + "prefix": "diamond-zg-A1-064", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..643fc4a1f0724bd2a5dd15c7fffd9b76fc9634f5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-064", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-064" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..1a55f7032204939145262952b77ff508d2c5e279 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-064' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999606109910 0.997990445717 0.000508658425 + C 0.082015046186 0.085325041996 0.083848704931 + C 0.001647813416 0.000096543036 0.331489631619 + C 0.083910486232 0.083195714707 0.417554321719 + C 0.004574852318 0.001245589917 0.662528966027 + C 0.083023538204 0.082918071254 0.750951588426 + C 0.000029337202 0.332368649787 0.000119033715 + C 0.082596262957 0.417763319809 0.084944422631 + C 0.996909637431 0.333614047600 0.334060886481 + C 0.082541895698 0.417040495971 0.418432195333 + C 0.001495510040 0.333573535567 0.664457291428 + C 0.082846731905 0.419836552752 0.749150265344 + C 0.002587382054 0.666214338647 0.999227676117 + C 0.083653879202 0.748059393768 0.086367333290 + C 0.999387119654 0.666962029431 0.334365353510 + C 0.084326759936 0.750130698776 0.415647807031 + C 0.998050066185 0.668208425366 0.668030866923 + C 0.081973039303 0.751902899538 0.747390288712 + C 0.332561057965 0.997526863576 0.999545352413 + C 0.417273430252 0.082894022239 0.082970604294 + C 0.334108789599 0.997695290610 0.332442591032 + C 0.416075598566 0.081015908174 0.417097527381 + C 0.334215017728 0.001386854815 0.667217870975 + C 0.417577763264 0.084599700867 0.748671142433 + C 0.332024105904 0.332047430917 0.000060382197 + C 0.412703988361 0.416643967770 0.085266627053 + C 0.332306334625 0.333443011886 0.334138636044 + C 0.416578883200 0.418198806787 0.415949773387 + C 0.336468870491 0.328484789173 0.666011341320 + C 0.416761136733 0.416166443655 0.749842199675 + C 0.334150022577 0.665839442790 0.002865928304 + C 0.419117971596 0.747788836838 0.084880595115 + C 0.331500452688 0.663619218167 0.338867293256 + C 0.416439632028 0.748115991586 0.418385859592 + C 0.332224225770 0.667548262309 0.666620668259 + C 0.418410719339 0.749734166310 0.749401614262 + C 0.667375761415 0.000084947114 0.999429614489 + C 0.751533126237 0.082329216084 0.083951395421 + C 0.667363979492 0.001698367743 0.332259145422 + C 0.750204949489 0.083436749718 0.416997747959 + C 0.668074083873 0.999807026504 0.664468501186 + C 0.752091194757 0.084435185769 0.748517666205 + C 0.668156590225 0.330982406609 0.000163643649 + C 0.752282780148 0.415987572632 0.083282017989 + C 0.664548585395 0.335019516451 0.333845075729 + C 0.749327436347 0.417179052911 0.415177998505 + C 0.664400859236 0.332301160521 0.667307390469 + C 0.750586746063 0.417106844639 0.751866564494 + C 0.667526603339 0.662409933037 0.001843339758 + C 0.750681133620 0.752705886561 0.081494424110 + C 0.664601742159 0.666191827707 0.333978068837 + C 0.750742928070 0.752117581133 0.414122164677 + C 0.669501342451 0.665660988240 0.666357259769 + C 0.750063262278 0.750432047975 0.751341443217 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a4f7aa2741d3872ed12b2659821e6ee7f5c925ec --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-064' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..efd9a59b8c451338eebd67123f2357e1833d5c8b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-064/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-064' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999606109910 0.997990445717 0.000508658425 + C 0.082015046186 0.085325041996 0.083848704931 + C 0.001647813416 0.000096543036 0.331489631619 + C 0.083910486232 0.083195714707 0.417554321719 + C 0.004574852318 0.001245589917 0.662528966027 + C 0.083023538204 0.082918071254 0.750951588426 + C 0.000029337202 0.332368649787 0.000119033715 + C 0.082596262957 0.417763319809 0.084944422631 + C 0.996909637431 0.333614047600 0.334060886481 + C 0.082541895698 0.417040495971 0.418432195333 + C 0.001495510040 0.333573535567 0.664457291428 + C 0.082846731905 0.419836552752 0.749150265344 + C 0.002587382054 0.666214338647 0.999227676117 + C 0.083653879202 0.748059393768 0.086367333290 + C 0.999387119654 0.666962029431 0.334365353510 + C 0.084326759936 0.750130698776 0.415647807031 + C 0.998050066185 0.668208425366 0.668030866923 + C 0.081973039303 0.751902899538 0.747390288712 + C 0.332561057965 0.997526863576 0.999545352413 + C 0.417273430252 0.082894022239 0.082970604294 + C 0.334108789599 0.997695290610 0.332442591032 + C 0.416075598566 0.081015908174 0.417097527381 + C 0.334215017728 0.001386854815 0.667217870975 + C 0.417577763264 0.084599700867 0.748671142433 + C 0.332024105904 0.332047430917 0.000060382197 + C 0.412703988361 0.416643967770 0.085266627053 + C 0.332306334625 0.333443011886 0.334138636044 + C 0.416578883200 0.418198806787 0.415949773387 + C 0.336468870491 0.328484789173 0.666011341320 + C 0.416761136733 0.416166443655 0.749842199675 + C 0.334150022577 0.665839442790 0.002865928304 + C 0.419117971596 0.747788836838 0.084880595115 + C 0.331500452688 0.663619218167 0.338867293256 + C 0.416439632028 0.748115991586 0.418385859592 + C 0.332224225770 0.667548262309 0.666620668259 + C 0.418410719339 0.749734166310 0.749401614262 + C 0.667375761415 0.000084947114 0.999429614489 + C 0.751533126237 0.082329216084 0.083951395421 + C 0.667363979492 0.001698367743 0.332259145422 + C 0.750204949489 0.083436749718 0.416997747959 + C 0.668074083873 0.999807026504 0.664468501186 + C 0.752091194757 0.084435185769 0.748517666205 + C 0.668156590225 0.330982406609 0.000163643649 + C 0.752282780148 0.415987572632 0.083282017989 + C 0.664548585395 0.335019516451 0.333845075729 + C 0.749327436347 0.417179052911 0.415177998505 + C 0.664400859236 0.332301160521 0.667307390469 + C 0.750586746063 0.417106844639 0.751866564494 + C 0.667526603339 0.662409933037 0.001843339758 + C 0.750681133620 0.752705886561 0.081494424110 + C 0.664601742159 0.666191827707 0.333978068837 + C 0.750742928070 0.752117581133 0.414122164677 + C 0.669501342451 0.665660988240 0.666357259769 + C 0.750063262278 0.750432047975 0.751341443217 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..72d70463908a427c212c5ae5e6288d34764640df --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 66, + "local_idx": 6, + "prefix": "diamond-zg-A1-066", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..338c1e59adef6185e623373aa85d056ff8317f14 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-066", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-066" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..46c59253ec708dadc8defcfbab4b69f60c62cd1d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-066' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001069326692 0.000715059660 0.000551877514 + C 0.086013601507 0.082311258256 0.083161850969 + C 0.001982616370 0.999672577748 0.331966025887 + C 0.084432037276 0.085395949837 0.416606928864 + C 0.999618249457 0.999870850133 0.666673032680 + C 0.082469732553 0.084157485475 0.749063950366 + C 0.998395024393 0.332753215934 0.001463323857 + C 0.079637019895 0.418802616901 0.085475465537 + C 0.002488373788 0.333320518963 0.330497441739 + C 0.082593684187 0.416855763182 0.416821799019 + C 0.000459439434 0.334628707326 0.664238081061 + C 0.082883809405 0.416419087290 0.750404388964 + C 0.998481614190 0.667480470827 0.999944646943 + C 0.083521202158 0.749349715646 0.083379674266 + C 0.997352439807 0.664006225193 0.336391978987 + C 0.083628737526 0.750366206282 0.417574663359 + C 0.999822134757 0.668925745205 0.665160503247 + C 0.082359950722 0.752576033621 0.749235187599 + C 0.334411808980 0.001840941905 0.996826678915 + C 0.416030241392 0.084948538877 0.082864430188 + C 0.333412787927 0.998561207504 0.332965429735 + C 0.416137428867 0.083482102181 0.416848976249 + C 0.334551448696 0.998167754750 0.668239330048 + C 0.416775396979 0.081431608329 0.750826513538 + C 0.333170167614 0.335727829218 0.999469307741 + C 0.417818684310 0.414671488734 0.084933745058 + C 0.334135245684 0.333960774892 0.331080534102 + C 0.417809317440 0.416203059739 0.414536605906 + C 0.334792074525 0.332760906634 0.666335398824 + C 0.416436617915 0.417194269368 0.748340418518 + C 0.336428436689 0.665864365911 0.997539605673 + C 0.414089868620 0.750934679021 0.084990755584 + C 0.335911019749 0.663278806828 0.335045482692 + C 0.417738492703 0.748872026725 0.418300241692 + C 0.334547950694 0.663985188019 0.665186533617 + C 0.417877991442 0.750915875659 0.749082616832 + C 0.669055998843 0.000474740722 0.997919955621 + C 0.752345369990 0.081972457153 0.083051153646 + C 0.666033403325 0.999734854804 0.333763221919 + C 0.748118242019 0.083193713813 0.417249302578 + C 0.664947935663 0.001965641935 0.664835972102 + C 0.748837793841 0.084925915153 0.748545344801 + C 0.666367768014 0.334515675735 0.998644908435 + C 0.752947848282 0.414760471368 0.084222483384 + C 0.666254825013 0.333931853145 0.333478369571 + C 0.747905814397 0.416426787834 0.418658011972 + C 0.667232109149 0.334406019246 0.666715611720 + C 0.749540719016 0.420044634211 0.747468512088 + C 0.667063183082 0.667866508762 0.997990638069 + C 0.747670532753 0.749576029663 0.083673995377 + C 0.667723079598 0.666333409641 0.330777086092 + C 0.747901938722 0.751050058293 0.417599866939 + C 0.665680957616 0.670047117655 0.666121076305 + C 0.747736670956 0.748945426380 0.751898382577 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bdb9a498ece8c7de1d08803ffa10b5451639e111 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-066' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..65d94e6e2c46d2abb1612cbac348cfb9d5358467 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-066/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-066' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001069326692 0.000715059660 0.000551877514 + C 0.086013601507 0.082311258256 0.083161850969 + C 0.001982616370 0.999672577748 0.331966025887 + C 0.084432037276 0.085395949837 0.416606928864 + C 0.999618249457 0.999870850133 0.666673032680 + C 0.082469732553 0.084157485475 0.749063950366 + C 0.998395024393 0.332753215934 0.001463323857 + C 0.079637019895 0.418802616901 0.085475465537 + C 0.002488373788 0.333320518963 0.330497441739 + C 0.082593684187 0.416855763182 0.416821799019 + C 0.000459439434 0.334628707326 0.664238081061 + C 0.082883809405 0.416419087290 0.750404388964 + C 0.998481614190 0.667480470827 0.999944646943 + C 0.083521202158 0.749349715646 0.083379674266 + C 0.997352439807 0.664006225193 0.336391978987 + C 0.083628737526 0.750366206282 0.417574663359 + C 0.999822134757 0.668925745205 0.665160503247 + C 0.082359950722 0.752576033621 0.749235187599 + C 0.334411808980 0.001840941905 0.996826678915 + C 0.416030241392 0.084948538877 0.082864430188 + C 0.333412787927 0.998561207504 0.332965429735 + C 0.416137428867 0.083482102181 0.416848976249 + C 0.334551448696 0.998167754750 0.668239330048 + C 0.416775396979 0.081431608329 0.750826513538 + C 0.333170167614 0.335727829218 0.999469307741 + C 0.417818684310 0.414671488734 0.084933745058 + C 0.334135245684 0.333960774892 0.331080534102 + C 0.417809317440 0.416203059739 0.414536605906 + C 0.334792074525 0.332760906634 0.666335398824 + C 0.416436617915 0.417194269368 0.748340418518 + C 0.336428436689 0.665864365911 0.997539605673 + C 0.414089868620 0.750934679021 0.084990755584 + C 0.335911019749 0.663278806828 0.335045482692 + C 0.417738492703 0.748872026725 0.418300241692 + C 0.334547950694 0.663985188019 0.665186533617 + C 0.417877991442 0.750915875659 0.749082616832 + C 0.669055998843 0.000474740722 0.997919955621 + C 0.752345369990 0.081972457153 0.083051153646 + C 0.666033403325 0.999734854804 0.333763221919 + C 0.748118242019 0.083193713813 0.417249302578 + C 0.664947935663 0.001965641935 0.664835972102 + C 0.748837793841 0.084925915153 0.748545344801 + C 0.666367768014 0.334515675735 0.998644908435 + C 0.752947848282 0.414760471368 0.084222483384 + C 0.666254825013 0.333931853145 0.333478369571 + C 0.747905814397 0.416426787834 0.418658011972 + C 0.667232109149 0.334406019246 0.666715611720 + C 0.749540719016 0.420044634211 0.747468512088 + C 0.667063183082 0.667866508762 0.997990638069 + C 0.747670532753 0.749576029663 0.083673995377 + C 0.667723079598 0.666333409641 0.330777086092 + C 0.747901938722 0.751050058293 0.417599866939 + C 0.665680957616 0.670047117655 0.666121076305 + C 0.747736670956 0.748945426380 0.751898382577 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..09e2849dc643f37f4e49475c4a2681306e5fa316 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 68, + "local_idx": 8, + "prefix": "diamond-zg-A1-068", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ad4019b5988fd914865417c00f0c216ab8d59e28 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-068", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-068" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..85299acccee441ef6e9548e8e71235387b4cfc36 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-068' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000857597367 0.001328020853 0.998947353148 + C 0.084202008469 0.081538118742 0.083104226916 + C 0.999051955246 0.999279200688 0.333672595483 + C 0.082545613048 0.084570615848 0.415865423783 + C 0.000111474281 0.001977162447 0.666928945244 + C 0.083246409266 0.081879007918 0.753283425671 + C 0.998168595393 0.333047452760 0.002015513705 + C 0.084465510057 0.416944866181 0.082811816616 + C 0.998842468252 0.332687113959 0.332996007589 + C 0.082363946690 0.412257352770 0.420502072109 + C 0.999182443832 0.332205956572 0.667348956518 + C 0.084980642426 0.418303593299 0.746454832945 + C 0.998911414984 0.667323800812 0.000146159905 + C 0.083133601937 0.746900086239 0.083683405393 + C 0.999580552067 0.662466383702 0.335284575158 + C 0.083805652559 0.750518107157 0.417913815486 + C 0.002064362800 0.666871361307 0.664532304832 + C 0.082883133530 0.749144885557 0.749498077200 + C 0.334856509132 0.999313441729 0.999539330263 + C 0.418539905497 0.084526786483 0.083000591297 + C 0.335169910892 0.002967860728 0.330556316716 + C 0.417363314381 0.081028598818 0.415912913545 + C 0.335161898112 0.002230513888 0.664856109548 + C 0.415641041169 0.083731068975 0.747932353345 + C 0.332806623322 0.333827331650 0.999117037643 + C 0.413409576777 0.417415040235 0.082645735629 + C 0.332906263353 0.333952111611 0.333803517794 + C 0.417507742058 0.417105204607 0.415738468677 + C 0.331714326003 0.334645891723 0.666331400622 + C 0.413966132257 0.417772191080 0.751527135630 + C 0.332170521745 0.668318776798 0.997460159279 + C 0.417272184493 0.749037474008 0.082616347931 + C 0.334151938710 0.667302736497 0.330811875159 + C 0.416931214062 0.750065678315 0.416163913733 + C 0.335795627159 0.667506282561 0.664614108098 + C 0.414149943416 0.749912912051 0.752021757423 + C 0.666407028246 0.000252177339 0.002401263681 + C 0.750305540168 0.082134238501 0.084583580918 + C 0.667355429261 0.001379968094 0.330941839733 + C 0.751290776869 0.083123129633 0.416134441009 + C 0.666752449583 0.999428999599 0.668337632396 + C 0.749570006866 0.085571563932 0.747464546553 + C 0.667080890733 0.333017576032 0.999170023722 + C 0.750956646079 0.418706369962 0.082628194047 + C 0.668820243636 0.332032930271 0.329274224936 + C 0.750846012840 0.415458782386 0.418625757635 + C 0.666586742944 0.334931060965 0.666042797846 + C 0.748872919237 0.416325486703 0.750428165064 + C 0.667829919194 0.667168855546 0.001133006957 + C 0.750904669186 0.748546136387 0.082296983454 + C 0.667190386126 0.663910751013 0.335005471272 + C 0.748118705123 0.750848857356 0.418398612253 + C 0.665821783385 0.665340914799 0.671396568198 + C 0.750295214689 0.748992194076 0.749205946858 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cd90aeb0e071a8b893380eaab847798eb063a91a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-068' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..02acbf59b0b1eeb0cd962c7680796026bd053453 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-068/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-068' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000857597367 0.001328020853 0.998947353148 + C 0.084202008469 0.081538118742 0.083104226916 + C 0.999051955246 0.999279200688 0.333672595483 + C 0.082545613048 0.084570615848 0.415865423783 + C 0.000111474281 0.001977162447 0.666928945244 + C 0.083246409266 0.081879007918 0.753283425671 + C 0.998168595393 0.333047452760 0.002015513705 + C 0.084465510057 0.416944866181 0.082811816616 + C 0.998842468252 0.332687113959 0.332996007589 + C 0.082363946690 0.412257352770 0.420502072109 + C 0.999182443832 0.332205956572 0.667348956518 + C 0.084980642426 0.418303593299 0.746454832945 + C 0.998911414984 0.667323800812 0.000146159905 + C 0.083133601937 0.746900086239 0.083683405393 + C 0.999580552067 0.662466383702 0.335284575158 + C 0.083805652559 0.750518107157 0.417913815486 + C 0.002064362800 0.666871361307 0.664532304832 + C 0.082883133530 0.749144885557 0.749498077200 + C 0.334856509132 0.999313441729 0.999539330263 + C 0.418539905497 0.084526786483 0.083000591297 + C 0.335169910892 0.002967860728 0.330556316716 + C 0.417363314381 0.081028598818 0.415912913545 + C 0.335161898112 0.002230513888 0.664856109548 + C 0.415641041169 0.083731068975 0.747932353345 + C 0.332806623322 0.333827331650 0.999117037643 + C 0.413409576777 0.417415040235 0.082645735629 + C 0.332906263353 0.333952111611 0.333803517794 + C 0.417507742058 0.417105204607 0.415738468677 + C 0.331714326003 0.334645891723 0.666331400622 + C 0.413966132257 0.417772191080 0.751527135630 + C 0.332170521745 0.668318776798 0.997460159279 + C 0.417272184493 0.749037474008 0.082616347931 + C 0.334151938710 0.667302736497 0.330811875159 + C 0.416931214062 0.750065678315 0.416163913733 + C 0.335795627159 0.667506282561 0.664614108098 + C 0.414149943416 0.749912912051 0.752021757423 + C 0.666407028246 0.000252177339 0.002401263681 + C 0.750305540168 0.082134238501 0.084583580918 + C 0.667355429261 0.001379968094 0.330941839733 + C 0.751290776869 0.083123129633 0.416134441009 + C 0.666752449583 0.999428999599 0.668337632396 + C 0.749570006866 0.085571563932 0.747464546553 + C 0.667080890733 0.333017576032 0.999170023722 + C 0.750956646079 0.418706369962 0.082628194047 + C 0.668820243636 0.332032930271 0.329274224936 + C 0.750846012840 0.415458782386 0.418625757635 + C 0.666586742944 0.334931060965 0.666042797846 + C 0.748872919237 0.416325486703 0.750428165064 + C 0.667829919194 0.667168855546 0.001133006957 + C 0.750904669186 0.748546136387 0.082296983454 + C 0.667190386126 0.663910751013 0.335005471272 + C 0.748118705123 0.750848857356 0.418398612253 + C 0.665821783385 0.665340914799 0.671396568198 + C 0.750295214689 0.748992194076 0.749205946858 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..4c76dfad78e65e1fcc9206a1835a4c70f3fb8a48 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 71, + "local_idx": 11, + "prefix": "diamond-zg-A1-071", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..fb2cdd8192ff945cef83a480a51f141e8298638f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-071", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-071" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..6c2a64659dff5ebcf678bc1ffb20f494a7e5f4ee --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-071' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999606631403 0.999944396695 0.001072125538 + C 0.086030347102 0.081429253863 0.084250623138 + C 0.000101899308 0.998614845217 0.335575385213 + C 0.085583859472 0.084509399522 0.415754249454 + C 0.001479660410 0.998954629656 0.664860994320 + C 0.086380475028 0.082987833805 0.747470097662 + C 0.999747783686 0.331465540016 0.003159195050 + C 0.083416787369 0.417703887731 0.080996766980 + C 0.001798442001 0.332203709237 0.333521250982 + C 0.081087456320 0.417406764414 0.417489422362 + C 0.998748657374 0.332190585446 0.666450974263 + C 0.082364282128 0.414836339747 0.749832713612 + C 0.001062478174 0.665376445870 0.998264772773 + C 0.082525521518 0.748773370879 0.085607030306 + C 0.000911903160 0.665805412306 0.333372817905 + C 0.085016368522 0.750480971832 0.419657378825 + C 0.001104211000 0.668075224676 0.665974803114 + C 0.084029339070 0.749954747136 0.749203491984 + C 0.334728474925 0.998797736779 0.998746154915 + C 0.415777005938 0.082841815910 0.082759302748 + C 0.336089420956 0.998956500211 0.332701960346 + C 0.414943110345 0.081968884741 0.418051291789 + C 0.335606137007 0.998725047984 0.665909287497 + C 0.418471135656 0.081629440313 0.752039491232 + C 0.335453922493 0.333820403916 0.999690193200 + C 0.417175261249 0.419037845500 0.082352198206 + C 0.332989263027 0.332078555039 0.332630126595 + C 0.417045440709 0.417316744870 0.415484856636 + C 0.331719032120 0.334021786876 0.667850934874 + C 0.414571108346 0.415411993152 0.751119498473 + C 0.331663478151 0.671298072532 0.000143988484 + C 0.416571790377 0.751265293161 0.082399463049 + C 0.334636095964 0.665228239382 0.331579318623 + C 0.415873313751 0.751265769545 0.415710917033 + C 0.333670140528 0.666220405097 0.665645374927 + C 0.418414989123 0.746108357573 0.751028838299 + C 0.666389828373 0.997770885969 0.003781053135 + C 0.751451416021 0.083249709084 0.084816006635 + C 0.668112046121 0.000578437091 0.332440342366 + C 0.750841129199 0.084140775787 0.415129183044 + C 0.665702229761 0.999648682992 0.667527622904 + C 0.750674550724 0.087261476474 0.747258480955 + C 0.664373455606 0.334891608306 0.001966840564 + C 0.748428017287 0.416919863089 0.083087282744 + C 0.666668568328 0.330068206123 0.334962427208 + C 0.750041465069 0.417761307243 0.416559848425 + C 0.667352950338 0.334287734309 0.664046987709 + C 0.748543276891 0.418042383280 0.752149054020 + C 0.669884424395 0.666520821555 0.997921336502 + C 0.748753138848 0.749126796334 0.083624376601 + C 0.666690470351 0.665449630099 0.334414939060 + C 0.748589917166 0.751701454953 0.419971626377 + C 0.667900603904 0.664943402106 0.668970362035 + C 0.748508156081 0.751698992351 0.751759756176 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d5e67e4a44de4c20b4704586e7569bf01d315d78 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-071' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..880b898bee39f9491c2c8fac5ed4d19137d681cf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-071/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-071' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999606631403 0.999944396695 0.001072125538 + C 0.086030347102 0.081429253863 0.084250623138 + C 0.000101899308 0.998614845217 0.335575385213 + C 0.085583859472 0.084509399522 0.415754249454 + C 0.001479660410 0.998954629656 0.664860994320 + C 0.086380475028 0.082987833805 0.747470097662 + C 0.999747783686 0.331465540016 0.003159195050 + C 0.083416787369 0.417703887731 0.080996766980 + C 0.001798442001 0.332203709237 0.333521250982 + C 0.081087456320 0.417406764414 0.417489422362 + C 0.998748657374 0.332190585446 0.666450974263 + C 0.082364282128 0.414836339747 0.749832713612 + C 0.001062478174 0.665376445870 0.998264772773 + C 0.082525521518 0.748773370879 0.085607030306 + C 0.000911903160 0.665805412306 0.333372817905 + C 0.085016368522 0.750480971832 0.419657378825 + C 0.001104211000 0.668075224676 0.665974803114 + C 0.084029339070 0.749954747136 0.749203491984 + C 0.334728474925 0.998797736779 0.998746154915 + C 0.415777005938 0.082841815910 0.082759302748 + C 0.336089420956 0.998956500211 0.332701960346 + C 0.414943110345 0.081968884741 0.418051291789 + C 0.335606137007 0.998725047984 0.665909287497 + C 0.418471135656 0.081629440313 0.752039491232 + C 0.335453922493 0.333820403916 0.999690193200 + C 0.417175261249 0.419037845500 0.082352198206 + C 0.332989263027 0.332078555039 0.332630126595 + C 0.417045440709 0.417316744870 0.415484856636 + C 0.331719032120 0.334021786876 0.667850934874 + C 0.414571108346 0.415411993152 0.751119498473 + C 0.331663478151 0.671298072532 0.000143988484 + C 0.416571790377 0.751265293161 0.082399463049 + C 0.334636095964 0.665228239382 0.331579318623 + C 0.415873313751 0.751265769545 0.415710917033 + C 0.333670140528 0.666220405097 0.665645374927 + C 0.418414989123 0.746108357573 0.751028838299 + C 0.666389828373 0.997770885969 0.003781053135 + C 0.751451416021 0.083249709084 0.084816006635 + C 0.668112046121 0.000578437091 0.332440342366 + C 0.750841129199 0.084140775787 0.415129183044 + C 0.665702229761 0.999648682992 0.667527622904 + C 0.750674550724 0.087261476474 0.747258480955 + C 0.664373455606 0.334891608306 0.001966840564 + C 0.748428017287 0.416919863089 0.083087282744 + C 0.666668568328 0.330068206123 0.334962427208 + C 0.750041465069 0.417761307243 0.416559848425 + C 0.667352950338 0.334287734309 0.664046987709 + C 0.748543276891 0.418042383280 0.752149054020 + C 0.669884424395 0.666520821555 0.997921336502 + C 0.748753138848 0.749126796334 0.083624376601 + C 0.666690470351 0.665449630099 0.334414939060 + C 0.748589917166 0.751701454953 0.419971626377 + C 0.667900603904 0.664943402106 0.668970362035 + C 0.748508156081 0.751698992351 0.751759756176 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..fca2070e27b003b094c4a3962ac47cfffa1a1587 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-072' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004601663882 0.999649565960 0.996803293182 + C 0.085462764351 0.081421875817 0.083257252959 + C 0.999978282285 0.002459947265 0.331729250896 + C 0.083573031990 0.084235952422 0.417087161304 + C 0.000476625941 0.999835333688 0.666626220249 + C 0.084051119873 0.083273689082 0.747557418024 + C 0.999612361572 0.330911493963 0.000627343937 + C 0.083098340044 0.415775135257 0.083578987313 + C 0.998808259686 0.336286545338 0.331725768206 + C 0.083115277716 0.414797971230 0.418715386805 + C 0.998498801392 0.331882029809 0.668115678574 + C 0.082862123393 0.416685386642 0.750659428604 + C 0.000144424716 0.667442414011 0.999997031369 + C 0.082589255199 0.748858348682 0.085442932559 + C 0.000100899399 0.665780341144 0.332857537015 + C 0.081579284969 0.749738673198 0.417456964467 + C 0.000072987982 0.666966897103 0.666742895012 + C 0.084471190699 0.749027244061 0.750402979847 + C 0.330686274256 0.000353384032 0.001114559023 + C 0.416099127278 0.084245718565 0.087126140793 + C 0.332784483889 0.000606180860 0.334170594677 + C 0.416426592164 0.083214731161 0.416145959187 + C 0.331205512869 0.001027840542 0.667702972098 + C 0.414012453565 0.082434872822 0.750700892537 + C 0.333183991260 0.335141527720 0.999640972492 + C 0.418421614672 0.418700638664 0.081846513284 + C 0.333768158961 0.334075996367 0.334173176158 + C 0.416199315226 0.415422500382 0.416726139570 + C 0.335851242616 0.330753799250 0.667459485449 + C 0.415232122043 0.417852776895 0.751646937570 + C 0.331495474209 0.665868364551 0.000656907320 + C 0.417012884096 0.750829386482 0.082567969247 + C 0.331557298169 0.667562534586 0.333161688130 + C 0.416589706048 0.749783123914 0.416312150519 + C 0.333181159460 0.664721254373 0.668259886995 + C 0.418140104519 0.749677704840 0.750659069406 + C 0.667251130970 0.000118019873 0.997105265244 + C 0.752726827043 0.082336041468 0.082676600658 + C 0.668954308480 0.996766909586 0.335714346804 + C 0.751488465224 0.084662577328 0.416306430844 + C 0.666209127299 0.002588463761 0.666559738379 + C 0.752149578028 0.081578916044 0.749061350150 + C 0.667376471287 0.331592682343 0.003306838440 + C 0.751042640114 0.414648624886 0.082407396007 + C 0.665424357741 0.330975425222 0.336336985125 + C 0.747404904692 0.414914527797 0.421855130850 + C 0.667284970199 0.334396134619 0.664239453232 + C 0.747051299411 0.417900224569 0.751223632760 + C 0.668734338537 0.667847471511 0.999016611230 + C 0.749784572228 0.746326859497 0.086611314201 + C 0.665696871119 0.668805681795 0.332982948306 + C 0.747609098021 0.751894569662 0.414939685989 + C 0.666257389910 0.668573826212 0.663675293186 + C 0.751418419114 0.750599838300 0.746697876586 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6edf88e7aafd1881c7933deed1d538fab92a0a4f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-076", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-076" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..337790bdf3a97371e7f598186e5691ddb3203079 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-076' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999905394061 0.994846190249 0.003107859084 + C 0.085132516313 0.081859741364 0.083248406168 + C 0.000907023495 0.999497557333 0.334038824986 + C 0.082462061244 0.082533800730 0.418172292435 + C 0.998681257586 0.001336398109 0.667478119941 + C 0.084166618822 0.079557272996 0.750174711180 + C 0.999140754856 0.333697367717 0.999765786379 + C 0.083066541817 0.413236542786 0.086193003457 + C 0.000526710154 0.334691341492 0.332903384070 + C 0.080595543681 0.415639908316 0.418902272291 + C 0.998947137240 0.334110271916 0.666515298411 + C 0.083441801339 0.419247274189 0.749688905567 + C 0.999620451913 0.667025282285 0.000243113052 + C 0.083223040549 0.749643765494 0.084432742691 + C 0.000187393367 0.666533083583 0.334018648716 + C 0.084609567167 0.750035350002 0.416640144547 + C 0.999479077637 0.667660651234 0.666718299266 + C 0.081114057975 0.749007222559 0.751709761937 + C 0.331144779252 0.001404657818 0.999820762023 + C 0.415080601057 0.085268878996 0.083103426641 + C 0.331556003240 0.000844847429 0.333039147442 + C 0.417975342867 0.083924833361 0.415735515097 + C 0.335547886225 0.999108114375 0.666343330550 + C 0.416193859214 0.083785675932 0.748349558818 + C 0.333617294358 0.334475915268 0.998340962770 + C 0.413790494701 0.417003118818 0.086436748468 + C 0.334533696693 0.333461430413 0.333040724771 + C 0.416712062561 0.417474032833 0.414045330200 + C 0.332284794339 0.332980957181 0.668498719287 + C 0.415578494681 0.416845964923 0.750890029956 + C 0.335097376938 0.665645105555 0.003467332693 + C 0.415064577370 0.751970659555 0.084738664734 + C 0.332433298100 0.664971982404 0.336015222551 + C 0.418005005481 0.748548548856 0.415173243702 + C 0.330146296517 0.666609827854 0.668753741086 + C 0.414982474778 0.750806554667 0.752506852868 + C 0.665528535068 0.997302960102 0.001323425763 + C 0.752083456784 0.081755781169 0.082731323666 + C 0.668166019551 0.999015159355 0.332671052760 + C 0.748792544425 0.084351410384 0.416203538269 + C 0.666419459336 0.000312621829 0.667119526889 + C 0.750830073404 0.085043350161 0.749658665127 + C 0.668259921488 0.332450996517 0.001827752952 + C 0.750404478959 0.420330152620 0.082159068573 + C 0.667382791502 0.334662743274 0.331950424282 + C 0.749872849229 0.417224361285 0.416017261696 + C 0.666908308227 0.332394206339 0.667966517651 + C 0.752709053824 0.416408093498 0.747200476873 + C 0.664788821870 0.667220608442 0.999552302617 + C 0.748593682152 0.751459585407 0.082718899407 + C 0.664775798734 0.669848724629 0.333014933690 + C 0.749917449003 0.748656883374 0.417671493050 + C 0.665439978348 0.668789017240 0.667934900381 + C 0.749698603642 0.752573931922 0.747459244244 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8e491e57d4c72302a8cf4feb7b5ea097d157ca2b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-076/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-076' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..5806c1684b62a3538d143288bbccb94e649cd5ea --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 82, + "local_idx": 22, + "prefix": "diamond-zg-A1-082", + "amplitude_ang": 0.03, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e8935d6e2c039c1ccd3b4f9404ee6a86ac518053 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-082", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-082" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..bb9783a473992a3b3292ebd7e28f40dd35a5bca1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-082' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.991316919963 0.003910135452 0.999758394469 + C 0.082951469584 0.080413473991 0.089583960843 + C 0.004679295486 0.999019918239 0.328228982331 + C 0.077377504621 0.081878061836 0.418038005214 + C 0.000453060636 0.002735137425 0.669491606522 + C 0.087846019037 0.082658314440 0.744126575135 + C 0.997766768631 0.334084149198 0.001321871317 + C 0.087188920792 0.416622313427 0.083440744694 + C 0.995609446460 0.336259024389 0.334901575135 + C 0.074010213250 0.416720772980 0.423449822869 + C 0.991241841585 0.335831787835 0.670285935161 + C 0.088703797612 0.409803123411 0.751673234575 + C 0.003988021481 0.670059221540 0.993864994739 + C 0.077896683793 0.743641106132 0.087988420218 + C 0.001507255606 0.670470093215 0.329754494875 + C 0.074791383863 0.754493138793 0.426617142641 + C 0.002994947207 0.663049991746 0.671379292721 + C 0.084507891854 0.754215785517 0.750516424097 + C 0.329372194949 0.997779006249 0.000435962302 + C 0.416650164047 0.076630896280 0.087624918032 + C 0.334823934814 0.999057966784 0.334378371159 + C 0.414590057570 0.084380835824 0.420805843036 + C 0.334636743794 0.998556636714 0.667407547874 + C 0.418684501285 0.086158189012 0.744381398432 + C 0.344648922039 0.330524798716 0.999699985322 + C 0.416197104766 0.422680833601 0.080935172575 + C 0.334678605138 0.334638794216 0.332174621475 + C 0.421041236044 0.417697341257 0.410930785146 + C 0.337272719717 0.334047493640 0.669861636529 + C 0.414224446632 0.416648094544 0.748637025620 + C 0.334060537703 0.671193635615 0.989973955923 + C 0.414424402966 0.749613582063 0.082373159564 + C 0.331536175976 0.667751510687 0.337803448933 + C 0.415892783682 0.745489071029 0.414875834348 + C 0.336042098040 0.663396539499 0.667607128892 + C 0.411719211658 0.761921595788 0.743013518236 + C 0.669876949262 0.001352519402 0.996615026321 + C 0.756246446429 0.077051659364 0.083780171038 + C 0.666196920622 0.987439363367 0.335269783859 + C 0.752313742505 0.085836945928 0.418287132763 + C 0.654972870302 0.003531253263 0.676238194004 + C 0.756145080910 0.079512694207 0.757205756898 + C 0.655761274037 0.328588369915 0.999461662829 + C 0.744199403876 0.409859829401 0.085976126390 + C 0.670652814538 0.331794421656 0.324964516358 + C 0.755045434291 0.410871436312 0.419912392940 + C 0.660346697398 0.329639493551 0.668640890348 + C 0.745277662387 0.413396648923 0.752297694636 + C 0.667923938726 0.667615659398 0.000141019420 + C 0.757008746501 0.747409299720 0.082172159741 + C 0.661602857842 0.669844550982 0.332098821756 + C 0.746018719549 0.756035233161 0.408527760633 + C 0.666719332971 0.656820122804 0.674415489825 + C 0.753965758982 0.750449298127 0.742455985676 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ad1080e0181cfab5bfb22a63f45905c241c0b237 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-082' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f7aa2778463603bec2cb6b96e398e632cb32e274 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-082/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-082' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.991316919963 0.003910135452 0.999758394469 + C 0.082951469584 0.080413473991 0.089583960843 + C 0.004679295486 0.999019918239 0.328228982331 + C 0.077377504621 0.081878061836 0.418038005214 + C 0.000453060636 0.002735137425 0.669491606522 + C 0.087846019037 0.082658314440 0.744126575135 + C 0.997766768631 0.334084149198 0.001321871317 + C 0.087188920792 0.416622313427 0.083440744694 + C 0.995609446460 0.336259024389 0.334901575135 + C 0.074010213250 0.416720772980 0.423449822869 + C 0.991241841585 0.335831787835 0.670285935161 + C 0.088703797612 0.409803123411 0.751673234575 + C 0.003988021481 0.670059221540 0.993864994739 + C 0.077896683793 0.743641106132 0.087988420218 + C 0.001507255606 0.670470093215 0.329754494875 + C 0.074791383863 0.754493138793 0.426617142641 + C 0.002994947207 0.663049991746 0.671379292721 + C 0.084507891854 0.754215785517 0.750516424097 + C 0.329372194949 0.997779006249 0.000435962302 + C 0.416650164047 0.076630896280 0.087624918032 + C 0.334823934814 0.999057966784 0.334378371159 + C 0.414590057570 0.084380835824 0.420805843036 + C 0.334636743794 0.998556636714 0.667407547874 + C 0.418684501285 0.086158189012 0.744381398432 + C 0.344648922039 0.330524798716 0.999699985322 + C 0.416197104766 0.422680833601 0.080935172575 + C 0.334678605138 0.334638794216 0.332174621475 + C 0.421041236044 0.417697341257 0.410930785146 + C 0.337272719717 0.334047493640 0.669861636529 + C 0.414224446632 0.416648094544 0.748637025620 + C 0.334060537703 0.671193635615 0.989973955923 + C 0.414424402966 0.749613582063 0.082373159564 + C 0.331536175976 0.667751510687 0.337803448933 + C 0.415892783682 0.745489071029 0.414875834348 + C 0.336042098040 0.663396539499 0.667607128892 + C 0.411719211658 0.761921595788 0.743013518236 + C 0.669876949262 0.001352519402 0.996615026321 + C 0.756246446429 0.077051659364 0.083780171038 + C 0.666196920622 0.987439363367 0.335269783859 + C 0.752313742505 0.085836945928 0.418287132763 + C 0.654972870302 0.003531253263 0.676238194004 + C 0.756145080910 0.079512694207 0.757205756898 + C 0.655761274037 0.328588369915 0.999461662829 + C 0.744199403876 0.409859829401 0.085976126390 + C 0.670652814538 0.331794421656 0.324964516358 + C 0.755045434291 0.410871436312 0.419912392940 + C 0.660346697398 0.329639493551 0.668640890348 + C 0.745277662387 0.413396648923 0.752297694636 + C 0.667923938726 0.667615659398 0.000141019420 + C 0.757008746501 0.747409299720 0.082172159741 + C 0.661602857842 0.669844550982 0.332098821756 + C 0.746018719549 0.756035233161 0.408527760633 + C 0.666719332971 0.656820122804 0.674415489825 + C 0.753965758982 0.750449298127 0.742455985676 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..2e2c18f62830065b801dcf3171c4cd240e7dc623 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 83, + "local_idx": 23, + "prefix": "diamond-zg-A1-083", + "amplitude_ang": 0.03, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..68c8a19bc83aec474a817fc51ebf85f94a7e56e4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-083", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-083" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..aa5181e40982a1494d25bef7e9af74c0440ae227 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-083' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001192003696 0.996477454074 0.998801447023 + C 0.086174813768 0.086093056347 0.081231641947 + C 0.005957017342 0.001591238373 0.324457701793 + C 0.078182847622 0.087098443685 0.413600813890 + C 0.993314979563 0.002992193583 0.667979325212 + C 0.083860699330 0.076405313473 0.748381846753 + C 0.005860496031 0.336487254014 0.993818237227 + C 0.071995843483 0.427241423446 0.080436857078 + C 0.007665848008 0.332492953569 0.329897871890 + C 0.079739131969 0.422207754222 0.423648757676 + C 0.996793618515 0.331792601363 0.676695747643 + C 0.076271310840 0.414843291339 0.752410898235 + C 0.000870521659 0.665303634952 0.998196356306 + C 0.073459863149 0.744304282625 0.084349284580 + C 0.001307636837 0.670690154302 0.337386632643 + C 0.091634193613 0.745924610027 0.413943321002 + C 0.004695836184 0.673594913477 0.660198216599 + C 0.079161341765 0.758054568921 0.741432626613 + C 0.334753280212 0.995123691012 0.000271969972 + C 0.419142509187 0.077381838428 0.078489810946 + C 0.330865002568 0.996734076541 0.331307262198 + C 0.423312380598 0.084937274802 0.414749317412 + C 0.332523763762 0.999985854651 0.668856369933 + C 0.419669186247 0.077764590219 0.747813748616 + C 0.329020757877 0.332233639400 0.996055596127 + C 0.418657201006 0.403040533911 0.088723067578 + C 0.334652055595 0.334282976545 0.325595826036 + C 0.425241649842 0.409259722224 0.416443967386 + C 0.332918750802 0.329102034213 0.665950776784 + C 0.422151092504 0.414088650400 0.746217354289 + C 0.325731703006 0.669553460573 0.008386231626 + C 0.407940390512 0.751034634787 0.091621972355 + C 0.333804054569 0.671448506812 0.330542935183 + C 0.416997404967 0.747299892189 0.421906142930 + C 0.340672121042 0.664333265991 0.667205163293 + C 0.407859642536 0.754395503229 0.750941265537 + C 0.675168048271 0.993994432385 0.992630164123 + C 0.750818188611 0.084247465152 0.084268090122 + C 0.667285362187 0.007734181805 0.329089488082 + C 0.749609123183 0.084294343355 0.414583260845 + C 0.668667867361 0.997636302411 0.669698997229 + C 0.748518850863 0.087449843197 0.746307853993 + C 0.667119297877 0.322363989306 0.008638026934 + C 0.753599365376 0.415818599522 0.084777063114 + C 0.661092802290 0.336170403747 0.335179355453 + C 0.755494665869 0.415557976769 0.410471987215 + C 0.661544559005 0.341725767020 0.667844071149 + C 0.745898725166 0.416456108258 0.749235834388 + C 0.656295905947 0.671697100046 0.003722356035 + C 0.764266473606 0.736130771894 0.089541257110 + C 0.664709748109 0.670695669483 0.333015778020 + C 0.751942085141 0.754541048906 0.418981649460 + C 0.664446587604 0.663963129438 0.659914016217 + C 0.752342466916 0.750367351829 0.750052075473 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bb9585b5992146c8ecf753e968a6b67cb97f50d5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-083' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f6724416f19dce5c58b69bcd9b7965d1192fa8a1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-083/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-083' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001192003696 0.996477454074 0.998801447023 + C 0.086174813768 0.086093056347 0.081231641947 + C 0.005957017342 0.001591238373 0.324457701793 + C 0.078182847622 0.087098443685 0.413600813890 + C 0.993314979563 0.002992193583 0.667979325212 + C 0.083860699330 0.076405313473 0.748381846753 + C 0.005860496031 0.336487254014 0.993818237227 + C 0.071995843483 0.427241423446 0.080436857078 + C 0.007665848008 0.332492953569 0.329897871890 + C 0.079739131969 0.422207754222 0.423648757676 + C 0.996793618515 0.331792601363 0.676695747643 + C 0.076271310840 0.414843291339 0.752410898235 + C 0.000870521659 0.665303634952 0.998196356306 + C 0.073459863149 0.744304282625 0.084349284580 + C 0.001307636837 0.670690154302 0.337386632643 + C 0.091634193613 0.745924610027 0.413943321002 + C 0.004695836184 0.673594913477 0.660198216599 + C 0.079161341765 0.758054568921 0.741432626613 + C 0.334753280212 0.995123691012 0.000271969972 + C 0.419142509187 0.077381838428 0.078489810946 + C 0.330865002568 0.996734076541 0.331307262198 + C 0.423312380598 0.084937274802 0.414749317412 + C 0.332523763762 0.999985854651 0.668856369933 + C 0.419669186247 0.077764590219 0.747813748616 + C 0.329020757877 0.332233639400 0.996055596127 + C 0.418657201006 0.403040533911 0.088723067578 + C 0.334652055595 0.334282976545 0.325595826036 + C 0.425241649842 0.409259722224 0.416443967386 + C 0.332918750802 0.329102034213 0.665950776784 + C 0.422151092504 0.414088650400 0.746217354289 + C 0.325731703006 0.669553460573 0.008386231626 + C 0.407940390512 0.751034634787 0.091621972355 + C 0.333804054569 0.671448506812 0.330542935183 + C 0.416997404967 0.747299892189 0.421906142930 + C 0.340672121042 0.664333265991 0.667205163293 + C 0.407859642536 0.754395503229 0.750941265537 + C 0.675168048271 0.993994432385 0.992630164123 + C 0.750818188611 0.084247465152 0.084268090122 + C 0.667285362187 0.007734181805 0.329089488082 + C 0.749609123183 0.084294343355 0.414583260845 + C 0.668667867361 0.997636302411 0.669698997229 + C 0.748518850863 0.087449843197 0.746307853993 + C 0.667119297877 0.322363989306 0.008638026934 + C 0.753599365376 0.415818599522 0.084777063114 + C 0.661092802290 0.336170403747 0.335179355453 + C 0.755494665869 0.415557976769 0.410471987215 + C 0.661544559005 0.341725767020 0.667844071149 + C 0.745898725166 0.416456108258 0.749235834388 + C 0.656295905947 0.671697100046 0.003722356035 + C 0.764266473606 0.736130771894 0.089541257110 + C 0.664709748109 0.670695669483 0.333015778020 + C 0.751942085141 0.754541048906 0.418981649460 + C 0.664446587604 0.663963129438 0.659914016217 + C 0.752342466916 0.750367351829 0.750052075473 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..e75d920f7751415bec2c47302773d761e08e99a7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 85, + "local_idx": 25, + "prefix": "diamond-zg-A1-085", + "amplitude_ang": 0.03, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2cf39d4c440ee6373a5b62983b3ecb34cfa16323 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-085", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-085" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..c0f6594290fddb860117b43e8ce87d7904814fda --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-085' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001166091487 0.000573032891 0.003526742697 + C 0.087438697890 0.082118073607 0.085888168241 + C 0.006248882355 0.002148744717 0.327114626135 + C 0.080540350844 0.083152781389 0.426070300328 + C 0.005311651697 0.995643605208 0.669814459566 + C 0.081504177423 0.090153299491 0.739312673847 + C 0.999235832929 0.339091587651 0.000605219773 + C 0.087331880717 0.417125765836 0.081507193213 + C 0.993846040691 0.331629868965 0.338913773593 + C 0.090081804787 0.417424729698 0.414377081376 + C 0.998030464920 0.332655732825 0.671179588829 + C 0.078067089649 0.417747109451 0.744554184148 + C 0.011076727302 0.659200270724 0.002283514875 + C 0.087409458312 0.750056307235 0.090011931140 + C 0.998680295539 0.676907163402 0.329770972150 + C 0.087654328171 0.753023328551 0.412266769769 + C 0.997135830143 0.670249787380 0.663135812793 + C 0.084689445118 0.751273650386 0.748470130000 + C 0.332230256233 0.996047118087 0.999648478131 + C 0.409438793364 0.083104430069 0.091779946412 + C 0.331313538165 0.006462035387 0.327243650261 + C 0.412662470511 0.080515228476 0.416016526292 + C 0.341119781721 0.991956979097 0.673561019199 + C 0.406780486420 0.087964301391 0.750608799756 + C 0.335530096565 0.328542317851 0.998856033539 + C 0.422945196495 0.414512429432 0.082774210290 + C 0.336865635163 0.333402883515 0.330533788225 + C 0.406746867301 0.416821078022 0.418701822153 + C 0.326701509639 0.325437930715 0.682356078061 + C 0.412341781251 0.426765490237 0.750708443183 + C 0.333481008303 0.662962559773 0.004290932298 + C 0.426046427401 0.743516631485 0.084984618738 + C 0.330608785580 0.667801562769 0.329785625409 + C 0.409862406463 0.755759385769 0.415963031587 + C 0.329154238071 0.672869401860 0.660342549876 + C 0.416851246228 0.747515547870 0.748965459445 + C 0.662088691147 0.015186035123 0.994688332745 + C 0.745796805066 0.091090610003 0.080561362637 + C 0.661819928429 0.999191736975 0.332134170410 + C 0.742473372315 0.079751232837 0.422934387825 + C 0.664675460837 0.001849682993 0.666341886169 + C 0.751486854935 0.074643208408 0.755120751798 + C 0.670422479770 0.327963146457 0.008558000118 + C 0.742403375238 0.420656746810 0.083685676567 + C 0.671322245735 0.328263875958 0.333458741808 + C 0.752371710269 0.406093853290 0.419030937521 + C 0.666394084078 0.332728772588 0.670476678274 + C 0.746435931730 0.417429596856 0.748210784686 + C 0.672878280137 0.663738947660 0.001022294460 + C 0.745227104903 0.749545379736 0.085261965511 + C 0.669173259794 0.668811519821 0.329137363100 + C 0.748787010651 0.747181459335 0.415669108401 + C 0.674728889381 0.661986199841 0.664356264242 + C 0.744887454484 0.751035003636 0.752818819296 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d15d1bf1abc34ae14ccff2cb7dc515220f6e2864 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-085' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7f05681c5f27a6c8e7c76db4c0a4996a4f787ea8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-085/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-085' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001166091487 0.000573032891 0.003526742697 + C 0.087438697890 0.082118073607 0.085888168241 + C 0.006248882355 0.002148744717 0.327114626135 + C 0.080540350844 0.083152781389 0.426070300328 + C 0.005311651697 0.995643605208 0.669814459566 + C 0.081504177423 0.090153299491 0.739312673847 + C 0.999235832929 0.339091587651 0.000605219773 + C 0.087331880717 0.417125765836 0.081507193213 + C 0.993846040691 0.331629868965 0.338913773593 + C 0.090081804787 0.417424729698 0.414377081376 + C 0.998030464920 0.332655732825 0.671179588829 + C 0.078067089649 0.417747109451 0.744554184148 + C 0.011076727302 0.659200270724 0.002283514875 + C 0.087409458312 0.750056307235 0.090011931140 + C 0.998680295539 0.676907163402 0.329770972150 + C 0.087654328171 0.753023328551 0.412266769769 + C 0.997135830143 0.670249787380 0.663135812793 + C 0.084689445118 0.751273650386 0.748470130000 + C 0.332230256233 0.996047118087 0.999648478131 + C 0.409438793364 0.083104430069 0.091779946412 + C 0.331313538165 0.006462035387 0.327243650261 + C 0.412662470511 0.080515228476 0.416016526292 + C 0.341119781721 0.991956979097 0.673561019199 + C 0.406780486420 0.087964301391 0.750608799756 + C 0.335530096565 0.328542317851 0.998856033539 + C 0.422945196495 0.414512429432 0.082774210290 + C 0.336865635163 0.333402883515 0.330533788225 + C 0.406746867301 0.416821078022 0.418701822153 + C 0.326701509639 0.325437930715 0.682356078061 + C 0.412341781251 0.426765490237 0.750708443183 + C 0.333481008303 0.662962559773 0.004290932298 + C 0.426046427401 0.743516631485 0.084984618738 + C 0.330608785580 0.667801562769 0.329785625409 + C 0.409862406463 0.755759385769 0.415963031587 + C 0.329154238071 0.672869401860 0.660342549876 + C 0.416851246228 0.747515547870 0.748965459445 + C 0.662088691147 0.015186035123 0.994688332745 + C 0.745796805066 0.091090610003 0.080561362637 + C 0.661819928429 0.999191736975 0.332134170410 + C 0.742473372315 0.079751232837 0.422934387825 + C 0.664675460837 0.001849682993 0.666341886169 + C 0.751486854935 0.074643208408 0.755120751798 + C 0.670422479770 0.327963146457 0.008558000118 + C 0.742403375238 0.420656746810 0.083685676567 + C 0.671322245735 0.328263875958 0.333458741808 + C 0.752371710269 0.406093853290 0.419030937521 + C 0.666394084078 0.332728772588 0.670476678274 + C 0.746435931730 0.417429596856 0.748210784686 + C 0.672878280137 0.663738947660 0.001022294460 + C 0.745227104903 0.749545379736 0.085261965511 + C 0.669173259794 0.668811519821 0.329137363100 + C 0.748787010651 0.747181459335 0.415669108401 + C 0.674728889381 0.661986199841 0.664356264242 + C 0.744887454484 0.751035003636 0.752818819296 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..b9c25bd484bb1083c8790b1d40b8d9aedfd632ec --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 89, + "local_idx": 29, + "prefix": "diamond-zg-A1-089", + "amplitude_ang": 0.03, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7b5e758a2d576dd39f146e3251cb1d1df9de58a1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-089", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-089" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..37487a413881258457c01c21d503b8aa1afb945a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-089' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001556714285 0.005296009263 0.992548397546 + C 0.086209047247 0.082535863605 0.083240618404 + C 0.994662678401 0.003338175927 0.333505990210 + C 0.092240659081 0.079793516910 0.419490108028 + C 0.001453420575 0.006957791338 0.659297080169 + C 0.089983321045 0.079918568121 0.747534125835 + C 0.006762520606 0.331362425290 0.998129932567 + C 0.088141834879 0.416953093172 0.084074777437 + C 0.994466283459 0.333802234177 0.345260751469 + C 0.087815844350 0.422562164117 0.408562156936 + C 0.999504752208 0.323726444989 0.663957381214 + C 0.084666604643 0.421260934249 0.751434545595 + C 0.005391388948 0.663814611757 0.004671236204 + C 0.084051994196 0.749245169300 0.085538052391 + C 0.003534920286 0.665628651466 0.329457410650 + C 0.083612695012 0.745890351477 0.416217541337 + C 0.990941088854 0.675864512378 0.666193328407 + C 0.088889943782 0.751348806751 0.749443235169 + C 0.326159059860 0.009480409896 0.999736506824 + C 0.421735496630 0.075391167135 0.085506762269 + C 0.333604049523 0.999046180892 0.328429022086 + C 0.412874958367 0.081975689884 0.421479526016 + C 0.323984251789 0.005818272965 0.661189520088 + C 0.424640801265 0.088843522311 0.745670018126 + C 0.331771085849 0.329365642781 0.006157905700 + C 0.420998752679 0.419316370135 0.075605205984 + C 0.338816249197 0.328819357042 0.330994586000 + C 0.418032081909 0.418120807994 0.412886581041 + C 0.330815205601 0.333853778972 0.670889621660 + C 0.417549303976 0.417598731976 0.746001471198 + C 0.338072994635 0.666635270331 0.001286377885 + C 0.425098221383 0.752554319828 0.076852810774 + C 0.335116292125 0.665533592265 0.333323934059 + C 0.423952118197 0.744620500310 0.415943761388 + C 0.334447358980 0.668953596599 0.665518267405 + C 0.420783364600 0.757819372022 0.742368342190 + C 0.666495837335 0.001672184198 0.005524647959 + C 0.748279080496 0.086007026749 0.077285355005 + C 0.664398189154 0.006569780933 0.329819665078 + C 0.753350376624 0.079336787471 0.417668740195 + C 0.671556924494 0.994073755095 0.660288117258 + C 0.745501188272 0.086141752322 0.754804245792 + C 0.668126934312 0.333171408920 0.997873983291 + C 0.751520853503 0.419571929931 0.079046846441 + C 0.665641479570 0.329985323705 0.336906133038 + C 0.751438182743 0.409415595749 0.415481924546 + C 0.657104154655 0.338259359608 0.667012892373 + C 0.749858571299 0.420718329827 0.746162912942 + C 0.666011406035 0.666984467271 0.001619722536 + C 0.752462497750 0.745809086686 0.083473899190 + C 0.660587404551 0.661844487207 0.338136764063 + C 0.743484027238 0.747497363660 0.430005666723 + C 0.675536412002 0.662251531805 0.667421998368 + C 0.750164465240 0.745009757924 0.748727190417 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d63857adf84109576a15ccef12d56f4cefb6f3dd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-089' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..610c2de4dc6f948dbe435b6277c69cf5cfa54799 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-089/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-089' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001556714285 0.005296009263 0.992548397546 + C 0.086209047247 0.082535863605 0.083240618404 + C 0.994662678401 0.003338175927 0.333505990210 + C 0.092240659081 0.079793516910 0.419490108028 + C 0.001453420575 0.006957791338 0.659297080169 + C 0.089983321045 0.079918568121 0.747534125835 + C 0.006762520606 0.331362425290 0.998129932567 + C 0.088141834879 0.416953093172 0.084074777437 + C 0.994466283459 0.333802234177 0.345260751469 + C 0.087815844350 0.422562164117 0.408562156936 + C 0.999504752208 0.323726444989 0.663957381214 + C 0.084666604643 0.421260934249 0.751434545595 + C 0.005391388948 0.663814611757 0.004671236204 + C 0.084051994196 0.749245169300 0.085538052391 + C 0.003534920286 0.665628651466 0.329457410650 + C 0.083612695012 0.745890351477 0.416217541337 + C 0.990941088854 0.675864512378 0.666193328407 + C 0.088889943782 0.751348806751 0.749443235169 + C 0.326159059860 0.009480409896 0.999736506824 + C 0.421735496630 0.075391167135 0.085506762269 + C 0.333604049523 0.999046180892 0.328429022086 + C 0.412874958367 0.081975689884 0.421479526016 + C 0.323984251789 0.005818272965 0.661189520088 + C 0.424640801265 0.088843522311 0.745670018126 + C 0.331771085849 0.329365642781 0.006157905700 + C 0.420998752679 0.419316370135 0.075605205984 + C 0.338816249197 0.328819357042 0.330994586000 + C 0.418032081909 0.418120807994 0.412886581041 + C 0.330815205601 0.333853778972 0.670889621660 + C 0.417549303976 0.417598731976 0.746001471198 + C 0.338072994635 0.666635270331 0.001286377885 + C 0.425098221383 0.752554319828 0.076852810774 + C 0.335116292125 0.665533592265 0.333323934059 + C 0.423952118197 0.744620500310 0.415943761388 + C 0.334447358980 0.668953596599 0.665518267405 + C 0.420783364600 0.757819372022 0.742368342190 + C 0.666495837335 0.001672184198 0.005524647959 + C 0.748279080496 0.086007026749 0.077285355005 + C 0.664398189154 0.006569780933 0.329819665078 + C 0.753350376624 0.079336787471 0.417668740195 + C 0.671556924494 0.994073755095 0.660288117258 + C 0.745501188272 0.086141752322 0.754804245792 + C 0.668126934312 0.333171408920 0.997873983291 + C 0.751520853503 0.419571929931 0.079046846441 + C 0.665641479570 0.329985323705 0.336906133038 + C 0.751438182743 0.409415595749 0.415481924546 + C 0.657104154655 0.338259359608 0.667012892373 + C 0.749858571299 0.420718329827 0.746162912942 + C 0.666011406035 0.666984467271 0.001619722536 + C 0.752462497750 0.745809086686 0.083473899190 + C 0.660587404551 0.661844487207 0.338136764063 + C 0.743484027238 0.747497363660 0.430005666723 + C 0.675536412002 0.662251531805 0.667421998368 + C 0.750164465240 0.745009757924 0.748727190417 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..a7df5282cc25945b13ffd1f95b87d5fdaecfabbe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 90, + "local_idx": 30, + "prefix": "diamond-zg-A1-090", + "amplitude_ang": 0.03, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..24388b5e79507757872b2e71b1438b02d3ddbf00 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-090", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-090" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..deade6130157c0ef5d8bb1c62da251b7c39ad71a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-090' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000055615279 0.998926555788 0.999305521458 + C 0.077584603234 0.086226823125 0.084695074298 + C 0.994949297999 0.004695111689 0.336893329826 + C 0.082486512108 0.073969291639 0.428226201149 + C 0.000838954518 0.997153864615 0.670274334955 + C 0.083984612052 0.077275784559 0.752030143303 + C 0.998040539838 0.330856249553 0.002191915073 + C 0.086499775511 0.415661857036 0.082207778658 + C 0.007651823287 0.320257544173 0.342812287497 + C 0.086490351936 0.420954633435 0.410803002420 + C 0.999478915596 0.327899024316 0.667284639013 + C 0.077129623605 0.424245029533 0.744559198981 + C 0.000330963838 0.665668980689 0.000671836879 + C 0.088647126304 0.742016770172 0.083328112454 + C 0.000235786979 0.670222791056 0.325984207395 + C 0.084621756358 0.747743810106 0.412704313602 + C 0.999538661581 0.660114210936 0.664561895415 + C 0.086031140465 0.752108778626 0.742214918293 + C 0.334438287495 0.997949896181 0.002162166597 + C 0.411258981358 0.086780559900 0.082505081388 + C 0.332841154281 0.997724786883 0.329129149395 + C 0.416835782308 0.082683443509 0.418105695840 + C 0.336952792928 0.996499447270 0.658074079521 + C 0.419585012424 0.079733121513 0.742251555785 + C 0.335041867288 0.336412801045 0.993798306541 + C 0.420008169946 0.422784969317 0.074688001048 + C 0.343349865453 0.336809323376 0.321720509580 + C 0.422108808812 0.416683966140 0.417007529687 + C 0.330806214739 0.335957206016 0.664503797738 + C 0.419079634664 0.413415039912 0.745954322150 + C 0.330636085659 0.661558803524 0.007057816095 + C 0.419150947322 0.759264921013 0.084618995845 + C 0.331094132005 0.669217201010 0.332339736996 + C 0.419341317655 0.739325031448 0.421582029554 + C 0.340680495897 0.666265930034 0.663635268993 + C 0.417419753827 0.748120705929 0.748488828965 + C 0.666432059711 0.995787698619 0.008932350262 + C 0.745506499773 0.090074562911 0.086174474759 + C 0.674244718371 0.995934371615 0.331559568778 + C 0.748401178285 0.087993183854 0.418377258794 + C 0.665903093947 0.001765709961 0.668065551165 + C 0.749993724533 0.079315264408 0.743649967276 + C 0.669810370600 0.328627609109 0.994741317454 + C 0.752107065361 0.415828026635 0.081837854337 + C 0.661508379508 0.339563651321 0.329895155798 + C 0.751233771060 0.422123539062 0.411078925818 + C 0.677339905688 0.326295374908 0.663031469681 + C 0.759053053826 0.416159411838 0.748924121716 + C 0.666084150898 0.661329816312 0.000996579563 + C 0.757453857860 0.754340864305 0.081238000628 + C 0.669036482339 0.667472075420 0.336683864368 + C 0.752088909752 0.742607058135 0.418963153421 + C 0.667913548390 0.669185263763 0.663106137448 + C 0.749564820139 0.749869547911 0.751054334284 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..075666077fa11b0834074f532afbb8c4bcffed2a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-090' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8e570b56a5fe9e2400271e97e85909e31df0175c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-090/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-090' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000055615279 0.998926555788 0.999305521458 + C 0.077584603234 0.086226823125 0.084695074298 + C 0.994949297999 0.004695111689 0.336893329826 + C 0.082486512108 0.073969291639 0.428226201149 + C 0.000838954518 0.997153864615 0.670274334955 + C 0.083984612052 0.077275784559 0.752030143303 + C 0.998040539838 0.330856249553 0.002191915073 + C 0.086499775511 0.415661857036 0.082207778658 + C 0.007651823287 0.320257544173 0.342812287497 + C 0.086490351936 0.420954633435 0.410803002420 + C 0.999478915596 0.327899024316 0.667284639013 + C 0.077129623605 0.424245029533 0.744559198981 + C 0.000330963838 0.665668980689 0.000671836879 + C 0.088647126304 0.742016770172 0.083328112454 + C 0.000235786979 0.670222791056 0.325984207395 + C 0.084621756358 0.747743810106 0.412704313602 + C 0.999538661581 0.660114210936 0.664561895415 + C 0.086031140465 0.752108778626 0.742214918293 + C 0.334438287495 0.997949896181 0.002162166597 + C 0.411258981358 0.086780559900 0.082505081388 + C 0.332841154281 0.997724786883 0.329129149395 + C 0.416835782308 0.082683443509 0.418105695840 + C 0.336952792928 0.996499447270 0.658074079521 + C 0.419585012424 0.079733121513 0.742251555785 + C 0.335041867288 0.336412801045 0.993798306541 + C 0.420008169946 0.422784969317 0.074688001048 + C 0.343349865453 0.336809323376 0.321720509580 + C 0.422108808812 0.416683966140 0.417007529687 + C 0.330806214739 0.335957206016 0.664503797738 + C 0.419079634664 0.413415039912 0.745954322150 + C 0.330636085659 0.661558803524 0.007057816095 + C 0.419150947322 0.759264921013 0.084618995845 + C 0.331094132005 0.669217201010 0.332339736996 + C 0.419341317655 0.739325031448 0.421582029554 + C 0.340680495897 0.666265930034 0.663635268993 + C 0.417419753827 0.748120705929 0.748488828965 + C 0.666432059711 0.995787698619 0.008932350262 + C 0.745506499773 0.090074562911 0.086174474759 + C 0.674244718371 0.995934371615 0.331559568778 + C 0.748401178285 0.087993183854 0.418377258794 + C 0.665903093947 0.001765709961 0.668065551165 + C 0.749993724533 0.079315264408 0.743649967276 + C 0.669810370600 0.328627609109 0.994741317454 + C 0.752107065361 0.415828026635 0.081837854337 + C 0.661508379508 0.339563651321 0.329895155798 + C 0.751233771060 0.422123539062 0.411078925818 + C 0.677339905688 0.326295374908 0.663031469681 + C 0.759053053826 0.416159411838 0.748924121716 + C 0.666084150898 0.661329816312 0.000996579563 + C 0.757453857860 0.754340864305 0.081238000628 + C 0.669036482339 0.667472075420 0.336683864368 + C 0.752088909752 0.742607058135 0.418963153421 + C 0.667913548390 0.669185263763 0.663106137448 + C 0.749564820139 0.749869547911 0.751054334284 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..cc1a732017cecf25f41302263130bc7e353fad2f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 96, + "local_idx": 36, + "prefix": "diamond-zg-A1-096", + "amplitude_ang": 0.05, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5da60f5c36714b97af523310f1433a4a3a956747 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-096", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-096" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..e622f5a155606592f75279288cbe2e1ecfca986f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-096' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.006473600581 0.986180247714 0.003859779048 + C 0.077324679449 0.092411943374 0.087381912781 + C 0.988829961357 0.995404070967 0.329162321882 + C 0.078117644561 0.081237478294 0.417812141910 + C 0.994284278407 0.997075054191 0.669492358134 + C 0.079081939257 0.077922205831 0.754506559062 + C 0.002529938715 0.331981449994 0.996428740908 + C 0.085024313940 0.425132840236 0.085463999156 + C 0.005888844864 0.328060477492 0.332298776361 + C 0.077832056973 0.424134948838 0.414576677624 + C 0.998313879476 0.337681956715 0.662383037182 + C 0.098743057730 0.404329418412 0.736473773364 + C 0.001210242246 0.662384010971 0.001095972849 + C 0.073670195235 0.770897691033 0.079712313732 + C 0.996471025749 0.671980747925 0.321003539508 + C 0.082954911307 0.764104116044 0.408884451920 + C 0.000112859143 0.669285171011 0.663573381857 + C 0.081428463171 0.744479831039 0.749801858185 + C 0.341640548775 0.997074004616 0.003943914586 + C 0.423599711045 0.086566624822 0.085477624296 + C 0.324700615172 0.004127642621 0.337816257084 + C 0.412610405409 0.093514357754 0.423025198122 + C 0.323690558078 0.017545085045 0.651546201212 + C 0.415958383819 0.079042721826 0.750980150761 + C 0.323677114111 0.338164944598 0.006583209296 + C 0.401747374131 0.434040746976 0.082026497003 + C 0.325849966944 0.320166271839 0.332717293338 + C 0.411572272800 0.420742462992 0.418664952177 + C 0.327948169705 0.346690121373 0.674109131074 + C 0.416214303299 0.414498221625 0.756965726367 + C 0.339276168104 0.666802357877 0.013425112762 + C 0.423958082915 0.742856931730 0.084826098175 + C 0.322741985828 0.679087792502 0.323568200516 + C 0.417627681490 0.753385829624 0.411233171203 + C 0.319381084038 0.658364287476 0.676364323706 + C 0.425130194290 0.743946882745 0.759778268305 + C 0.677921321494 0.005490902153 0.987214682637 + C 0.756908074262 0.069301995322 0.091287369139 + C 0.655483807041 0.998795903623 0.348144528093 + C 0.747693270722 0.088992870091 0.411068708429 + C 0.666510893539 0.996624897448 0.678561982074 + C 0.743970513232 0.082256374116 0.760303161517 + C 0.651909181996 0.345385121749 0.008855403785 + C 0.747097463477 0.416292181687 0.083250912749 + C 0.667368438738 0.343946313509 0.317378751650 + C 0.751195486941 0.412791066192 0.418948587528 + C 0.677783025708 0.329497713319 0.674536750099 + C 0.744112067014 0.413988343664 0.752332084139 + C 0.676012482101 0.672106154398 0.999508017525 + C 0.734051821504 0.769417458762 0.082809644835 + C 0.665879283314 0.677241286355 0.321136722796 + C 0.749182045151 0.753504661234 0.408330551931 + C 0.655730606270 0.666819231897 0.668661014035 + C 0.757471138909 0.745998238952 0.753232971529 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d0f234a3642bdb08a4f8f1ce7b89485a2e9bae5c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-096' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..542d93186e82a4d60308490988f6e43dc48ec55c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-096/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-096' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.006473600581 0.986180247714 0.003859779048 + C 0.077324679449 0.092411943374 0.087381912781 + C 0.988829961357 0.995404070967 0.329162321882 + C 0.078117644561 0.081237478294 0.417812141910 + C 0.994284278407 0.997075054191 0.669492358134 + C 0.079081939257 0.077922205831 0.754506559062 + C 0.002529938715 0.331981449994 0.996428740908 + C 0.085024313940 0.425132840236 0.085463999156 + C 0.005888844864 0.328060477492 0.332298776361 + C 0.077832056973 0.424134948838 0.414576677624 + C 0.998313879476 0.337681956715 0.662383037182 + C 0.098743057730 0.404329418412 0.736473773364 + C 0.001210242246 0.662384010971 0.001095972849 + C 0.073670195235 0.770897691033 0.079712313732 + C 0.996471025749 0.671980747925 0.321003539508 + C 0.082954911307 0.764104116044 0.408884451920 + C 0.000112859143 0.669285171011 0.663573381857 + C 0.081428463171 0.744479831039 0.749801858185 + C 0.341640548775 0.997074004616 0.003943914586 + C 0.423599711045 0.086566624822 0.085477624296 + C 0.324700615172 0.004127642621 0.337816257084 + C 0.412610405409 0.093514357754 0.423025198122 + C 0.323690558078 0.017545085045 0.651546201212 + C 0.415958383819 0.079042721826 0.750980150761 + C 0.323677114111 0.338164944598 0.006583209296 + C 0.401747374131 0.434040746976 0.082026497003 + C 0.325849966944 0.320166271839 0.332717293338 + C 0.411572272800 0.420742462992 0.418664952177 + C 0.327948169705 0.346690121373 0.674109131074 + C 0.416214303299 0.414498221625 0.756965726367 + C 0.339276168104 0.666802357877 0.013425112762 + C 0.423958082915 0.742856931730 0.084826098175 + C 0.322741985828 0.679087792502 0.323568200516 + C 0.417627681490 0.753385829624 0.411233171203 + C 0.319381084038 0.658364287476 0.676364323706 + C 0.425130194290 0.743946882745 0.759778268305 + C 0.677921321494 0.005490902153 0.987214682637 + C 0.756908074262 0.069301995322 0.091287369139 + C 0.655483807041 0.998795903623 0.348144528093 + C 0.747693270722 0.088992870091 0.411068708429 + C 0.666510893539 0.996624897448 0.678561982074 + C 0.743970513232 0.082256374116 0.760303161517 + C 0.651909181996 0.345385121749 0.008855403785 + C 0.747097463477 0.416292181687 0.083250912749 + C 0.667368438738 0.343946313509 0.317378751650 + C 0.751195486941 0.412791066192 0.418948587528 + C 0.677783025708 0.329497713319 0.674536750099 + C 0.744112067014 0.413988343664 0.752332084139 + C 0.676012482101 0.672106154398 0.999508017525 + C 0.734051821504 0.769417458762 0.082809644835 + C 0.665879283314 0.677241286355 0.321136722796 + C 0.749182045151 0.753504661234 0.408330551931 + C 0.655730606270 0.666819231897 0.668661014035 + C 0.757471138909 0.745998238952 0.753232971529 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..9f09dfd894b67e451457907c0998a567e72cbfd6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 98, + "local_idx": 38, + "prefix": "diamond-zg-A1-098", + "amplitude_ang": 0.05, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e00d489e0ed0bb92e99a5b7505f8b01477f4678c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-098", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-098" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..136bb2843cba89f8b9de39ed78749c4c19124f36 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-098' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999519682173 0.000146173874 0.992579084895 + C 0.086897402350 0.077731529767 0.089187310914 + C 0.988561586647 0.004756675660 0.342002889220 + C 0.092962937175 0.071621004171 0.416562518836 + C 0.000730049751 0.996194096586 0.670859060652 + C 0.075478581077 0.085476483268 0.745368430802 + C 0.991759258862 0.334129536301 0.003082862212 + C 0.093087813834 0.402196944464 0.092783079177 + C 0.000166772828 0.317663098259 0.341703812854 + C 0.096835641018 0.403183571282 0.422531065108 + C 0.002923005745 0.346278389526 0.645674500938 + C 0.071904454032 0.411783883003 0.751060853327 + C 0.986084833598 0.673249957041 0.006571745966 + C 0.077665249745 0.752058805870 0.086468099851 + C 0.987235416035 0.677633853709 0.355402835104 + C 0.090126762405 0.751537595955 0.423329267443 + C 0.009118714351 0.663877872490 0.672527221184 + C 0.093296118998 0.751856347205 0.740324288239 + C 0.333115892306 0.999911861758 0.996036146221 + C 0.417295093482 0.091229928814 0.083446980405 + C 0.340519051895 0.983764829632 0.331898282544 + C 0.424598386969 0.074068414574 0.418185194705 + C 0.342531034887 0.001356098196 0.655238615706 + C 0.416834544273 0.087848241519 0.750307387447 + C 0.333780118821 0.320679016561 0.003999872288 + C 0.422199604886 0.421510089916 0.068473819798 + C 0.327650089387 0.325994435117 0.328804307596 + C 0.408531554770 0.425547095924 0.411274745851 + C 0.339057177683 0.328388483366 0.661493279042 + C 0.421311489356 0.413423811270 0.754477205240 + C 0.337630972008 0.669323692813 0.001177549268 + C 0.407829322664 0.745585063934 0.086683942418 + C 0.327121014978 0.674104508087 0.339145311760 + C 0.414528191372 0.750552606183 0.418920054156 + C 0.337859983800 0.682764406647 0.656943831574 + C 0.433929796998 0.745226748107 0.748455580198 + C 0.669486664151 0.988670297689 0.007504393097 + C 0.753735642443 0.085408092933 0.079861127430 + C 0.663749251853 0.997921814098 0.341264601457 + C 0.757620450983 0.082169475056 0.418442079171 + C 0.672153528103 0.974715568807 0.681522706880 + C 0.748300678910 0.076393057289 0.764686601197 + C 0.673481587610 0.322616561568 0.003090454701 + C 0.761312085200 0.406765213142 0.079460887314 + C 0.665025229339 0.329545419868 0.334495738675 + C 0.737263706025 0.428666061974 0.419213713862 + C 0.683053508346 0.319474506035 0.668300932946 + C 0.741747823375 0.408622374186 0.778747196969 + C 0.672545930253 0.666737180486 0.002187729423 + C 0.752612065825 0.761785024397 0.088187318542 + C 0.668900303248 0.666029804377 0.334274106114 + C 0.747558405968 0.747736993014 0.413951287487 + C 0.674336497198 0.666280189308 0.666331559487 + C 0.740552473929 0.759991325596 0.742074977654 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d5f12b982dccfa70297089721ef693c35c74bd69 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-098' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..4665640f04724bab900ff943fbe1cacedeceb255 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-098/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-098' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999519682173 0.000146173874 0.992579084895 + C 0.086897402350 0.077731529767 0.089187310914 + C 0.988561586647 0.004756675660 0.342002889220 + C 0.092962937175 0.071621004171 0.416562518836 + C 0.000730049751 0.996194096586 0.670859060652 + C 0.075478581077 0.085476483268 0.745368430802 + C 0.991759258862 0.334129536301 0.003082862212 + C 0.093087813834 0.402196944464 0.092783079177 + C 0.000166772828 0.317663098259 0.341703812854 + C 0.096835641018 0.403183571282 0.422531065108 + C 0.002923005745 0.346278389526 0.645674500938 + C 0.071904454032 0.411783883003 0.751060853327 + C 0.986084833598 0.673249957041 0.006571745966 + C 0.077665249745 0.752058805870 0.086468099851 + C 0.987235416035 0.677633853709 0.355402835104 + C 0.090126762405 0.751537595955 0.423329267443 + C 0.009118714351 0.663877872490 0.672527221184 + C 0.093296118998 0.751856347205 0.740324288239 + C 0.333115892306 0.999911861758 0.996036146221 + C 0.417295093482 0.091229928814 0.083446980405 + C 0.340519051895 0.983764829632 0.331898282544 + C 0.424598386969 0.074068414574 0.418185194705 + C 0.342531034887 0.001356098196 0.655238615706 + C 0.416834544273 0.087848241519 0.750307387447 + C 0.333780118821 0.320679016561 0.003999872288 + C 0.422199604886 0.421510089916 0.068473819798 + C 0.327650089387 0.325994435117 0.328804307596 + C 0.408531554770 0.425547095924 0.411274745851 + C 0.339057177683 0.328388483366 0.661493279042 + C 0.421311489356 0.413423811270 0.754477205240 + C 0.337630972008 0.669323692813 0.001177549268 + C 0.407829322664 0.745585063934 0.086683942418 + C 0.327121014978 0.674104508087 0.339145311760 + C 0.414528191372 0.750552606183 0.418920054156 + C 0.337859983800 0.682764406647 0.656943831574 + C 0.433929796998 0.745226748107 0.748455580198 + C 0.669486664151 0.988670297689 0.007504393097 + C 0.753735642443 0.085408092933 0.079861127430 + C 0.663749251853 0.997921814098 0.341264601457 + C 0.757620450983 0.082169475056 0.418442079171 + C 0.672153528103 0.974715568807 0.681522706880 + C 0.748300678910 0.076393057289 0.764686601197 + C 0.673481587610 0.322616561568 0.003090454701 + C 0.761312085200 0.406765213142 0.079460887314 + C 0.665025229339 0.329545419868 0.334495738675 + C 0.737263706025 0.428666061974 0.419213713862 + C 0.683053508346 0.319474506035 0.668300932946 + C 0.741747823375 0.408622374186 0.778747196969 + C 0.672545930253 0.666737180486 0.002187729423 + C 0.752612065825 0.761785024397 0.088187318542 + C 0.668900303248 0.666029804377 0.334274106114 + C 0.747558405968 0.747736993014 0.413951287487 + C 0.674336497198 0.666280189308 0.666331559487 + C 0.740552473929 0.759991325596 0.742074977654 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..3f0edf84f4b5e617714ca10647810763c1c3e473 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 99, + "local_idx": 39, + "prefix": "diamond-zg-A1-099", + "amplitude_ang": 0.05, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6fcec8c9658b9277c872a026f557c9e969a6e726 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-099", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-099" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..47cdfe1d6918deae2813894a9089a4c486a14038 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-099' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003697408465 0.000197091822 0.992776674593 + C 0.082569314661 0.086762959439 0.086913536203 + C 0.986982419594 0.004341328113 0.345398204033 + C 0.083928605814 0.086937529485 0.418254988386 + C 0.002383667828 0.992894088319 0.662315092913 + C 0.076423102830 0.100567489124 0.742637502241 + C 0.987555504214 0.340207447057 0.998162895355 + C 0.081313782367 0.421667610227 0.083997233151 + C 0.992849236841 0.351044136177 0.322613947049 + C 0.079557413816 0.411340854294 0.417954236999 + C 0.987730656620 0.340146597842 0.657420420015 + C 0.078542352312 0.422633237777 0.750862403262 + C 0.012354058983 0.676576022955 0.985034609787 + C 0.084496198987 0.748165080246 0.091530356698 + C 0.002337009453 0.662730937073 0.331813144036 + C 0.083337982599 0.752592801232 0.411560932338 + C 0.001275855728 0.675108639456 0.666928354217 + C 0.082485323004 0.751756991543 0.754431443264 + C 0.344956047113 0.001711837784 0.007075032587 + C 0.413557948892 0.082041892533 0.075604210835 + C 0.329489457305 0.009677332740 0.330836345078 + C 0.420873823055 0.071557840709 0.425767729842 + C 0.333195337627 0.998437063202 0.677667372646 + C 0.413017717877 0.088048657528 0.772080913825 + C 0.319683376094 0.334426053317 0.000283337825 + C 0.414737615570 0.422812101100 0.067991970238 + C 0.324782337110 0.329365426701 0.332119651396 + C 0.411981502877 0.420217301356 0.421231570385 + C 0.344525650974 0.324509721812 0.668695739262 + C 0.413351070527 0.421075352597 0.746642216761 + C 0.338231522951 0.666899463942 0.992340785467 + C 0.399860509596 0.739951063932 0.091153987930 + C 0.330206553968 0.656549821935 0.338182928328 + C 0.417421065018 0.748489712650 0.412134877260 + C 0.348192093723 0.664462961379 0.671033137391 + C 0.413007019698 0.765478423645 0.742722310611 + C 0.661415559969 0.005404271547 0.002416726293 + C 0.758599372751 0.084795003405 0.082987962865 + C 0.664662498098 0.000927985608 0.338254538296 + C 0.741116330044 0.079053753247 0.419470213367 + C 0.662751021470 0.005467322993 0.665694729332 + C 0.759778029726 0.082494099205 0.743835664607 + C 0.669050472092 0.327809664213 0.000747900814 + C 0.750430795372 0.406570343250 0.085068618336 + C 0.662524066272 0.336378702067 0.340556638962 + C 0.745646127800 0.412109595371 0.429448820648 + C 0.674678856531 0.325108244838 0.671248372637 + C 0.759757341029 0.420026852480 0.750865274794 + C 0.668017647528 0.670853358874 0.989785333098 + C 0.753692310508 0.751878123613 0.092679514225 + C 0.674911926177 0.659990742329 0.328479165561 + C 0.755648395051 0.747454263300 0.409480395806 + C 0.687006167124 0.661543894509 0.663278469054 + C 0.746863961461 0.737638651736 0.761226599790 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..9cfcfc945e62bd5854e71168cc7a5a488160b5b2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-099' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f0d46383ad5e92b128f17f21911a3e7e2b890966 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-099/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-099' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003697408465 0.000197091822 0.992776674593 + C 0.082569314661 0.086762959439 0.086913536203 + C 0.986982419594 0.004341328113 0.345398204033 + C 0.083928605814 0.086937529485 0.418254988386 + C 0.002383667828 0.992894088319 0.662315092913 + C 0.076423102830 0.100567489124 0.742637502241 + C 0.987555504214 0.340207447057 0.998162895355 + C 0.081313782367 0.421667610227 0.083997233151 + C 0.992849236841 0.351044136177 0.322613947049 + C 0.079557413816 0.411340854294 0.417954236999 + C 0.987730656620 0.340146597842 0.657420420015 + C 0.078542352312 0.422633237777 0.750862403262 + C 0.012354058983 0.676576022955 0.985034609787 + C 0.084496198987 0.748165080246 0.091530356698 + C 0.002337009453 0.662730937073 0.331813144036 + C 0.083337982599 0.752592801232 0.411560932338 + C 0.001275855728 0.675108639456 0.666928354217 + C 0.082485323004 0.751756991543 0.754431443264 + C 0.344956047113 0.001711837784 0.007075032587 + C 0.413557948892 0.082041892533 0.075604210835 + C 0.329489457305 0.009677332740 0.330836345078 + C 0.420873823055 0.071557840709 0.425767729842 + C 0.333195337627 0.998437063202 0.677667372646 + C 0.413017717877 0.088048657528 0.772080913825 + C 0.319683376094 0.334426053317 0.000283337825 + C 0.414737615570 0.422812101100 0.067991970238 + C 0.324782337110 0.329365426701 0.332119651396 + C 0.411981502877 0.420217301356 0.421231570385 + C 0.344525650974 0.324509721812 0.668695739262 + C 0.413351070527 0.421075352597 0.746642216761 + C 0.338231522951 0.666899463942 0.992340785467 + C 0.399860509596 0.739951063932 0.091153987930 + C 0.330206553968 0.656549821935 0.338182928328 + C 0.417421065018 0.748489712650 0.412134877260 + C 0.348192093723 0.664462961379 0.671033137391 + C 0.413007019698 0.765478423645 0.742722310611 + C 0.661415559969 0.005404271547 0.002416726293 + C 0.758599372751 0.084795003405 0.082987962865 + C 0.664662498098 0.000927985608 0.338254538296 + C 0.741116330044 0.079053753247 0.419470213367 + C 0.662751021470 0.005467322993 0.665694729332 + C 0.759778029726 0.082494099205 0.743835664607 + C 0.669050472092 0.327809664213 0.000747900814 + C 0.750430795372 0.406570343250 0.085068618336 + C 0.662524066272 0.336378702067 0.340556638962 + C 0.745646127800 0.412109595371 0.429448820648 + C 0.674678856531 0.325108244838 0.671248372637 + C 0.759757341029 0.420026852480 0.750865274794 + C 0.668017647528 0.670853358874 0.989785333098 + C 0.753692310508 0.751878123613 0.092679514225 + C 0.674911926177 0.659990742329 0.328479165561 + C 0.755648395051 0.747454263300 0.409480395806 + C 0.687006167124 0.661543894509 0.663278469054 + C 0.746863961461 0.737638651736 0.761226599790 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..257a0d0e51bbcd833a546adcbde57c819bf06f1a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-102' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.009176745819 0.991464240065 0.005978537673 + C 0.084993505294 0.074338568592 0.093871245150 + C 0.997266472895 0.991658189858 0.344128568651 + C 0.069659426384 0.101848513886 0.407178061244 + C 0.987240530034 0.994544293220 0.684365208342 + C 0.080634918742 0.088023542952 0.762124900155 + C 0.013435368313 0.331189917459 0.982611079103 + C 0.095375457843 0.400417302664 0.082041955469 + C 0.986983274752 0.332082742544 0.329050053548 + C 0.089083274538 0.437608519007 0.406660052917 + C 0.009132635963 0.322812437688 0.671580410667 + C 0.087819497446 0.394439897496 0.745716241073 + C 0.004471661430 0.662615482296 0.990256772173 + C 0.077320984156 0.757557712812 0.090987050873 + C 0.022974516880 0.621216234659 0.329944587409 + C 0.092011588280 0.743651731601 0.427303125798 + C 0.997362324410 0.667808817997 0.673502800266 + C 0.069539590396 0.752517029503 0.751796248157 + C 0.339220849811 0.002970009621 0.006547329831 + C 0.415489654861 0.072972975508 0.104087466666 + C 0.338932507077 0.008102747574 0.328222276926 + C 0.429580000478 0.081428086213 0.401296864744 + C 0.335779298243 0.008558418268 0.660879833833 + C 0.421358990807 0.074317132094 0.744009554507 + C 0.345092381065 0.343929228814 0.014916425922 + C 0.418898816769 0.422621488056 0.082587490302 + C 0.333622020322 0.341374033176 0.318654316793 + C 0.425991074521 0.422289008098 0.406139004406 + C 0.348211925204 0.341694916098 0.680860336387 + C 0.421716427114 0.431889027477 0.742483973860 + C 0.353765451183 0.673315788983 0.982132373006 + C 0.406931006203 0.746800580084 0.102623465606 + C 0.333295115907 0.664367995014 0.345593653718 + C 0.425291785275 0.741856102356 0.427337305592 + C 0.343002467246 0.674308964926 0.661013526958 + C 0.413875306530 0.738202721940 0.768567405091 + C 0.649423428986 0.028245193330 0.000776683283 + C 0.768034353272 0.079886750194 0.065670964372 + C 0.670815627310 0.995753386872 0.343836817922 + C 0.738310488093 0.095460567115 0.411536640849 + C 0.676401841310 0.008936435662 0.642813471245 + C 0.763564440091 0.073459092863 0.743312614297 + C 0.676217567477 0.339891465724 0.990906030156 + C 0.734200267986 0.406218558701 0.104273205567 + C 0.661319743766 0.349513579693 0.332870334897 + C 0.754552434701 0.416138658582 0.402856053406 + C 0.652107167939 0.334395870447 0.674501452582 + C 0.756285200234 0.420404153654 0.733018604836 + C 0.627619542540 0.667138809793 0.030871488589 + C 0.730761203157 0.769533255265 0.080243779800 + C 0.644440514062 0.665627266993 0.318292017272 + C 0.739667418843 0.752940663336 0.443886130837 + C 0.657080136975 0.657876155263 0.680632743595 + C 0.741009099810 0.756176598855 0.750498404660 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..46fb7d7aaca68e4f3a0e435caa28e8db3aad3603 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 104, + "local_idx": 44, + "prefix": "diamond-zg-A1-104", + "amplitude_ang": 0.08, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..fef5d2709b57288326e2cad32643e4cc7c47acd9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-104", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-104" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..4f3d92645e242e73279d8354efec4d981efcec75 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-104' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998412013697 0.989662403872 0.005472377493 + C 0.071472234628 0.078995660994 0.083460376826 + C 0.991501719569 0.999624371326 0.354046696800 + C 0.078487956665 0.083981597970 0.420658688425 + C 0.009078703542 0.003059681487 0.674996716801 + C 0.056762091067 0.085833829106 0.764537285347 + C 0.001133926868 0.330009385143 0.990846416722 + C 0.073665381950 0.418133898038 0.086599966775 + C 0.972929884658 0.349964349636 0.347434431648 + C 0.083453317279 0.424778341974 0.414152499756 + C 0.999189896726 0.351748050706 0.659311407750 + C 0.065286440878 0.431171404109 0.754718060578 + C 0.015499650722 0.667103310758 0.999750713843 + C 0.075004902958 0.767463084854 0.064485704307 + C 0.981164655951 0.679431319519 0.340062126064 + C 0.097463821480 0.725671971739 0.437804600016 + C 0.014859671081 0.673658116809 0.669554216425 + C 0.069413609561 0.760561725761 0.764190202527 + C 0.323577189148 0.000974671216 0.014052211384 + C 0.410054173998 0.066895109958 0.095102175880 + C 0.336274759967 0.994448120591 0.331349265250 + C 0.403270739580 0.088281260629 0.407830254345 + C 0.338176194055 0.986746415231 0.673487690947 + C 0.424109439239 0.072588058086 0.750329587468 + C 0.354488421075 0.301482804044 0.015017042435 + C 0.422793812844 0.378952793767 0.121142688558 + C 0.327156528443 0.328331823307 0.339871911203 + C 0.411931835578 0.419293688851 0.432385718544 + C 0.343314484152 0.326623958666 0.644015989568 + C 0.403097363439 0.432346758030 0.752005224573 + C 0.340807597281 0.668905766813 0.972315446434 + C 0.417639233965 0.771364341423 0.078329406336 + C 0.318311938456 0.669317889724 0.345999248859 + C 0.420525648626 0.762517833784 0.409765425430 + C 0.362889366290 0.657585278841 0.668758083591 + C 0.398526899072 0.746179071221 0.765289981911 + C 0.651384917895 0.988541321043 0.008704259581 + C 0.752619373729 0.066552968929 0.089558270499 + C 0.664842594332 0.005331023245 0.326598628499 + C 0.758587013363 0.077816719196 0.411492483383 + C 0.675973218571 0.005278853449 0.660676648658 + C 0.762917970503 0.088610764756 0.732992244494 + C 0.670263088463 0.321171974074 0.019474431574 + C 0.752002406371 0.415032085714 0.092167823149 + C 0.675888325159 0.341897262970 0.330419055575 + C 0.741651136038 0.429358422847 0.406256085340 + C 0.648250725529 0.352788942078 0.659556472738 + C 0.750796764490 0.402678704004 0.738625503246 + C 0.664238191401 0.672332858464 0.011041623505 + C 0.749598187647 0.750583706275 0.080698472040 + C 0.666156879444 0.652888961192 0.327274364411 + C 0.742926630069 0.737738207893 0.428574346683 + C 0.679747736465 0.660610116703 0.659640897609 + C 0.758122937240 0.756601510865 0.739070299357 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f769b7690c3e9c09b3abb8db55fb9de5b24346ec --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-104' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..456ac6a7bfb4b392b7572481dddd74d762608669 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-104/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-104' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998412013697 0.989662403872 0.005472377493 + C 0.071472234628 0.078995660994 0.083460376826 + C 0.991501719569 0.999624371326 0.354046696800 + C 0.078487956665 0.083981597970 0.420658688425 + C 0.009078703542 0.003059681487 0.674996716801 + C 0.056762091067 0.085833829106 0.764537285347 + C 0.001133926868 0.330009385143 0.990846416722 + C 0.073665381950 0.418133898038 0.086599966775 + C 0.972929884658 0.349964349636 0.347434431648 + C 0.083453317279 0.424778341974 0.414152499756 + C 0.999189896726 0.351748050706 0.659311407750 + C 0.065286440878 0.431171404109 0.754718060578 + C 0.015499650722 0.667103310758 0.999750713843 + C 0.075004902958 0.767463084854 0.064485704307 + C 0.981164655951 0.679431319519 0.340062126064 + C 0.097463821480 0.725671971739 0.437804600016 + C 0.014859671081 0.673658116809 0.669554216425 + C 0.069413609561 0.760561725761 0.764190202527 + C 0.323577189148 0.000974671216 0.014052211384 + C 0.410054173998 0.066895109958 0.095102175880 + C 0.336274759967 0.994448120591 0.331349265250 + C 0.403270739580 0.088281260629 0.407830254345 + C 0.338176194055 0.986746415231 0.673487690947 + C 0.424109439239 0.072588058086 0.750329587468 + C 0.354488421075 0.301482804044 0.015017042435 + C 0.422793812844 0.378952793767 0.121142688558 + C 0.327156528443 0.328331823307 0.339871911203 + C 0.411931835578 0.419293688851 0.432385718544 + C 0.343314484152 0.326623958666 0.644015989568 + C 0.403097363439 0.432346758030 0.752005224573 + C 0.340807597281 0.668905766813 0.972315446434 + C 0.417639233965 0.771364341423 0.078329406336 + C 0.318311938456 0.669317889724 0.345999248859 + C 0.420525648626 0.762517833784 0.409765425430 + C 0.362889366290 0.657585278841 0.668758083591 + C 0.398526899072 0.746179071221 0.765289981911 + C 0.651384917895 0.988541321043 0.008704259581 + C 0.752619373729 0.066552968929 0.089558270499 + C 0.664842594332 0.005331023245 0.326598628499 + C 0.758587013363 0.077816719196 0.411492483383 + C 0.675973218571 0.005278853449 0.660676648658 + C 0.762917970503 0.088610764756 0.732992244494 + C 0.670263088463 0.321171974074 0.019474431574 + C 0.752002406371 0.415032085714 0.092167823149 + C 0.675888325159 0.341897262970 0.330419055575 + C 0.741651136038 0.429358422847 0.406256085340 + C 0.648250725529 0.352788942078 0.659556472738 + C 0.750796764490 0.402678704004 0.738625503246 + C 0.664238191401 0.672332858464 0.011041623505 + C 0.749598187647 0.750583706275 0.080698472040 + C 0.666156879444 0.652888961192 0.327274364411 + C 0.742926630069 0.737738207893 0.428574346683 + C 0.679747736465 0.660610116703 0.659640897609 + C 0.758122937240 0.756601510865 0.739070299357 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..98a524f96027a7cb2c79660c14a7c2e455426426 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 105, + "local_idx": 45, + "prefix": "diamond-zg-A1-105", + "amplitude_ang": 0.08, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0a60a9ef865ce0fa91afb603cf3124c7a884eb5d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-105", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-105" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..29829283b954ae37c9966bca0abd556be4ebab80 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-105' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998550376471 0.012123715352 0.977949519426 + C 0.086546391745 0.117573198253 0.079535450034 + C 0.010011272958 0.012445791706 0.318943597868 + C 0.065142345488 0.118906097392 0.421594450271 + C 0.978873359206 0.011273132523 0.686831695928 + C 0.075458487819 0.091577303637 0.758713356030 + C 0.967761504860 0.330312188241 0.022661403746 + C 0.088982157088 0.399622676240 0.101640206226 + C 0.004042567656 0.339578675060 0.336806027965 + C 0.078619297075 0.424389608065 0.413439094401 + C 0.979837394772 0.346698255096 0.693391357955 + C 0.079063003516 0.416700871578 0.750809433722 + C 0.998549457474 0.661079340648 0.014705598619 + C 0.069954195557 0.758407253075 0.092765780583 + C 0.980881741210 0.668945448781 0.331969824972 + C 0.091273319824 0.757287441710 0.408717897760 + C 0.028188816068 0.676127542163 0.638350989836 + C 0.076980545533 0.749169457143 0.757207563626 + C 0.371014911524 0.972095349892 0.988692933908 + C 0.425850148141 0.076441230137 0.081173227551 + C 0.335810108287 0.020619427041 0.333520921717 + C 0.423404289379 0.100641114012 0.412747073306 + C 0.323451373691 0.002805178018 0.666229784164 + C 0.426533539512 0.080484599600 0.733640327048 + C 0.353667487067 0.334780845497 0.998692718195 + C 0.420153471887 0.408447502628 0.088738532578 + C 0.333065242736 0.332682440518 0.330803980737 + C 0.425284188543 0.399036997453 0.410874462567 + C 0.331763281908 0.330404387859 0.671581849156 + C 0.414949700350 0.413585130082 0.749107104900 + C 0.363068497952 0.667981600543 0.988883822946 + C 0.428379512420 0.730687850308 0.087236475380 + C 0.315851614990 0.677831832781 0.346438868965 + C 0.392583154777 0.755629439029 0.429957892847 + C 0.331348386186 0.653452540515 0.664838958639 + C 0.432098282635 0.754871637236 0.736635344315 + C 0.663766610268 0.029981993605 0.006581489761 + C 0.747914558762 0.092756185988 0.086858752364 + C 0.656912239035 0.969897863875 0.347181729326 + C 0.745280035665 0.102221169995 0.397210086762 + C 0.664180520630 0.993108992736 0.675252898913 + C 0.738790738160 0.116165891106 0.754422483145 + C 0.661740635191 0.333851332078 0.002772741333 + C 0.745102587359 0.425725094344 0.071735277913 + C 0.668932169019 0.345912644509 0.333384870039 + C 0.731171975925 0.405113839834 0.450371601176 + C 0.653954769853 0.327983608598 0.677826142470 + C 0.745719243761 0.420203393941 0.766981674491 + C 0.650777896426 0.661124841177 0.988771556695 + C 0.748947789791 0.759977863111 0.087193797326 + C 0.671659821434 0.682551349831 0.323456925655 + C 0.739543141660 0.764739371807 0.404929083169 + C 0.655574607452 0.674441797092 0.674663277983 + C 0.745559717181 0.747906596137 0.749071181409 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e51a5bc3a724e4ad684dbf18f83c9c18823e3127 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-105' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6cf62d182d43541e270db7104d1ae1f2dcfda134 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-105/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-105' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998550376471 0.012123715352 0.977949519426 + C 0.086546391745 0.117573198253 0.079535450034 + C 0.010011272958 0.012445791706 0.318943597868 + C 0.065142345488 0.118906097392 0.421594450271 + C 0.978873359206 0.011273132523 0.686831695928 + C 0.075458487819 0.091577303637 0.758713356030 + C 0.967761504860 0.330312188241 0.022661403746 + C 0.088982157088 0.399622676240 0.101640206226 + C 0.004042567656 0.339578675060 0.336806027965 + C 0.078619297075 0.424389608065 0.413439094401 + C 0.979837394772 0.346698255096 0.693391357955 + C 0.079063003516 0.416700871578 0.750809433722 + C 0.998549457474 0.661079340648 0.014705598619 + C 0.069954195557 0.758407253075 0.092765780583 + C 0.980881741210 0.668945448781 0.331969824972 + C 0.091273319824 0.757287441710 0.408717897760 + C 0.028188816068 0.676127542163 0.638350989836 + C 0.076980545533 0.749169457143 0.757207563626 + C 0.371014911524 0.972095349892 0.988692933908 + C 0.425850148141 0.076441230137 0.081173227551 + C 0.335810108287 0.020619427041 0.333520921717 + C 0.423404289379 0.100641114012 0.412747073306 + C 0.323451373691 0.002805178018 0.666229784164 + C 0.426533539512 0.080484599600 0.733640327048 + C 0.353667487067 0.334780845497 0.998692718195 + C 0.420153471887 0.408447502628 0.088738532578 + C 0.333065242736 0.332682440518 0.330803980737 + C 0.425284188543 0.399036997453 0.410874462567 + C 0.331763281908 0.330404387859 0.671581849156 + C 0.414949700350 0.413585130082 0.749107104900 + C 0.363068497952 0.667981600543 0.988883822946 + C 0.428379512420 0.730687850308 0.087236475380 + C 0.315851614990 0.677831832781 0.346438868965 + C 0.392583154777 0.755629439029 0.429957892847 + C 0.331348386186 0.653452540515 0.664838958639 + C 0.432098282635 0.754871637236 0.736635344315 + C 0.663766610268 0.029981993605 0.006581489761 + C 0.747914558762 0.092756185988 0.086858752364 + C 0.656912239035 0.969897863875 0.347181729326 + C 0.745280035665 0.102221169995 0.397210086762 + C 0.664180520630 0.993108992736 0.675252898913 + C 0.738790738160 0.116165891106 0.754422483145 + C 0.661740635191 0.333851332078 0.002772741333 + C 0.745102587359 0.425725094344 0.071735277913 + C 0.668932169019 0.345912644509 0.333384870039 + C 0.731171975925 0.405113839834 0.450371601176 + C 0.653954769853 0.327983608598 0.677826142470 + C 0.745719243761 0.420203393941 0.766981674491 + C 0.650777896426 0.661124841177 0.988771556695 + C 0.748947789791 0.759977863111 0.087193797326 + C 0.671659821434 0.682551349831 0.323456925655 + C 0.739543141660 0.764739371807 0.404929083169 + C 0.655574607452 0.674441797092 0.674663277983 + C 0.745559717181 0.747906596137 0.749071181409 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..2971e7f866a9f273ecd2bd212c544bfdf6b527e7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 106, + "local_idx": 46, + "prefix": "diamond-zg-A1-106", + "amplitude_ang": 0.08, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2b3a66741d45b580b1f2a32d7c879270b0402223 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-106", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-106" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2b499c6ca2976e0c0b7bccd3d6a9aefca79aceee --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-106' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ac5bda9ace1cc20db04dd829d72ed02ab76e10cf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-106' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.006168330820 0.985472473785 0.999940383911 + C 0.091236863684 0.079194529729 0.095872946320 + C 0.998272363997 0.011325721774 0.318090127597 + C 0.099274172894 0.072219747043 0.410450356122 + C 0.968972788780 0.012528221240 0.689411634113 + C 0.091775692993 0.076337324152 0.759125223486 + C 0.984342268689 0.334432756636 0.005069571656 + C 0.072543920077 0.403979035872 0.092947921287 + C 0.994307787134 0.329087161158 0.323516830173 + C 0.062388512171 0.426527056825 0.428243984230 + C 0.013175893375 0.353508380019 0.649691976631 + C 0.081852583589 0.433103191640 0.734407322928 + C 0.016914269395 0.671560804492 0.983869727583 + C 0.087900858198 0.757206588918 0.074369326079 + C 0.985898914019 0.683369342062 0.329025501406 + C 0.101770196000 0.744278330955 0.412137132760 + C 0.995325578848 0.669773447026 0.675258371779 + C 0.086506202564 0.737853781831 0.748175986499 + C 0.342636070736 0.992743876740 0.003905313740 + C 0.394727453526 0.096612940114 0.064144629345 + C 0.334658634221 0.979938069442 0.336783963128 + C 0.412221953620 0.079744931301 0.402350180807 + C 0.338747573424 0.991763804555 0.665829007974 + C 0.398549737552 0.111394605299 0.750780894233 + C 0.339624317201 0.335990615751 0.002232453143 + C 0.417759463417 0.422829841248 0.071738156513 + C 0.336151699683 0.330296461389 0.344622336536 + C 0.403489558945 0.420400900914 0.426225287874 + C 0.332036794913 0.330442383935 0.678350640061 + C 0.402245988721 0.422788130481 0.750844438564 + C 0.338188691764 0.679764274080 0.996784460312 + C 0.428033801712 0.764566535059 0.067769005457 + C 0.323526015192 0.682577295036 0.320020817148 + C 0.401821492940 0.776101794894 0.403531707922 + C 0.344115032853 0.647090884123 0.674808939315 + C 0.388312228188 0.744964189098 0.767469193633 + C 0.666265724227 0.004742958633 0.996252471181 + C 0.754403875148 0.066666969731 0.094559953669 + C 0.696294620084 0.992748910150 0.316305819253 + C 0.770731636502 0.107808365318 0.392826773078 + C 0.654097466047 0.001625621657 0.668399502925 + C 0.748796604263 0.082303095957 0.743597034420 + C 0.663619811310 0.320968952493 0.024581223027 + C 0.728594189155 0.432876093045 0.090608939767 + C 0.671842026125 0.307710976298 0.346041505599 + C 0.745195999033 0.421127311738 0.409987163359 + C 0.666291231568 0.332199160347 0.662898786372 + C 0.767436365827 0.419625008873 0.740119971261 + C 0.661173481435 0.663198592873 0.007218172479 + C 0.753498663303 0.736996475169 0.080385486813 + C 0.660832902724 0.662506863377 0.342202109670 + C 0.749727252157 0.763241666086 0.402198951052 + C 0.666918292550 0.671869845577 0.671701351833 + C 0.735204707472 0.744579029166 0.756370633921 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..f50a11a28f5b2c535b45cdfe369d3acf3bbfae97 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 109, + "local_idx": 49, + "prefix": "diamond-zg-A1-109", + "amplitude_ang": 0.08, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7c46874bfcb7042765f78b881a8ac7049b4d270e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-109", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-109" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..beed4c35af0eef53b328d368e71bf79db27fe316 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-109' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.013720859961 0.994606243546 0.992805149453 + C 0.077792876396 0.091560368972 0.065847194016 + C 0.997708381230 0.004456477629 0.331960641555 + C 0.064434107349 0.095453416586 0.415249133953 + C 0.003240348289 0.003008147051 0.667867852316 + C 0.090917236353 0.068858354093 0.766408299626 + C 0.998189761849 0.330874154143 0.014331858070 + C 0.100321676679 0.407285067094 0.058138291241 + C 0.010433012447 0.329862573936 0.319672487101 + C 0.084156861554 0.411536856830 0.431142216689 + C 0.964994155522 0.354976199290 0.691693661809 + C 0.066224049738 0.426641460067 0.731831062504 + C 0.985479966387 0.652970617133 0.022283478456 + C 0.093861170555 0.743568367275 0.079832647945 + C 0.987621165023 0.670618813029 0.319523860793 + C 0.083514546294 0.743141366011 0.410347508854 + C 0.976312594703 0.669992345301 0.696335091738 + C 0.078563676314 0.757156693656 0.746867474709 + C 0.337424305596 0.020679927209 0.977965507791 + C 0.430890048228 0.086556883807 0.092877477904 + C 0.341024105558 0.987513343136 0.331359545905 + C 0.407497857485 0.105463886487 0.401505563537 + C 0.340003419196 0.008739042883 0.669744219677 + C 0.446573146912 0.073804926491 0.733458882313 + C 0.337670890566 0.353909924822 0.990857040268 + C 0.422268173158 0.419739449259 0.060579628582 + C 0.320199099735 0.345817188225 0.347091695772 + C 0.415900534168 0.422329924561 0.405338126421 + C 0.361136737078 0.323827057589 0.649700567261 + C 0.400886236771 0.441492928824 0.749334112968 + C 0.340643956454 0.665495034102 0.981800177684 + C 0.422401855615 0.773670110341 0.069655530178 + C 0.326209875824 0.653084596539 0.334008592100 + C 0.439923394765 0.737140691688 0.406762970120 + C 0.331584725641 0.674476480217 0.652974431883 + C 0.408926590909 0.741953513547 0.745111579850 + C 0.668818789332 0.002294890528 0.989303773005 + C 0.725336386036 0.094503702959 0.092862617892 + C 0.656394348852 0.992375137029 0.340284978999 + C 0.762902223699 0.079592422697 0.417451938448 + C 0.669712107277 0.002973482130 0.659418583358 + C 0.755858530976 0.077060511444 0.745135886842 + C 0.658412787199 0.325531630487 0.000887686257 + C 0.739247967276 0.409310860242 0.107400575345 + C 0.691169553746 0.328709256184 0.335533968682 + C 0.723011358313 0.404138831606 0.428347265216 + C 0.663297538544 0.334861154913 0.662298015282 + C 0.726602215584 0.433768590870 0.758774190435 + C 0.675165938979 0.661223799689 0.987384254750 + C 0.767765249048 0.742935080031 0.076374000475 + C 0.686044489286 0.656945273145 0.317369019702 + C 0.767448594921 0.764161529085 0.387273226717 + C 0.682237579382 0.656456054905 0.664723756316 + C 0.742804387874 0.743110656885 0.729033396001 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ce8d9c2b77a8c5a84e3dab17ed32bea0bea56e8b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-109' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..4d8f8b226ae81025104480629c766ececc4f98a5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-109/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-109' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.013720859961 0.994606243546 0.992805149453 + C 0.077792876396 0.091560368972 0.065847194016 + C 0.997708381230 0.004456477629 0.331960641555 + C 0.064434107349 0.095453416586 0.415249133953 + C 0.003240348289 0.003008147051 0.667867852316 + C 0.090917236353 0.068858354093 0.766408299626 + C 0.998189761849 0.330874154143 0.014331858070 + C 0.100321676679 0.407285067094 0.058138291241 + C 0.010433012447 0.329862573936 0.319672487101 + C 0.084156861554 0.411536856830 0.431142216689 + C 0.964994155522 0.354976199290 0.691693661809 + C 0.066224049738 0.426641460067 0.731831062504 + C 0.985479966387 0.652970617133 0.022283478456 + C 0.093861170555 0.743568367275 0.079832647945 + C 0.987621165023 0.670618813029 0.319523860793 + C 0.083514546294 0.743141366011 0.410347508854 + C 0.976312594703 0.669992345301 0.696335091738 + C 0.078563676314 0.757156693656 0.746867474709 + C 0.337424305596 0.020679927209 0.977965507791 + C 0.430890048228 0.086556883807 0.092877477904 + C 0.341024105558 0.987513343136 0.331359545905 + C 0.407497857485 0.105463886487 0.401505563537 + C 0.340003419196 0.008739042883 0.669744219677 + C 0.446573146912 0.073804926491 0.733458882313 + C 0.337670890566 0.353909924822 0.990857040268 + C 0.422268173158 0.419739449259 0.060579628582 + C 0.320199099735 0.345817188225 0.347091695772 + C 0.415900534168 0.422329924561 0.405338126421 + C 0.361136737078 0.323827057589 0.649700567261 + C 0.400886236771 0.441492928824 0.749334112968 + C 0.340643956454 0.665495034102 0.981800177684 + C 0.422401855615 0.773670110341 0.069655530178 + C 0.326209875824 0.653084596539 0.334008592100 + C 0.439923394765 0.737140691688 0.406762970120 + C 0.331584725641 0.674476480217 0.652974431883 + C 0.408926590909 0.741953513547 0.745111579850 + C 0.668818789332 0.002294890528 0.989303773005 + C 0.725336386036 0.094503702959 0.092862617892 + C 0.656394348852 0.992375137029 0.340284978999 + C 0.762902223699 0.079592422697 0.417451938448 + C 0.669712107277 0.002973482130 0.659418583358 + C 0.755858530976 0.077060511444 0.745135886842 + C 0.658412787199 0.325531630487 0.000887686257 + C 0.739247967276 0.409310860242 0.107400575345 + C 0.691169553746 0.328709256184 0.335533968682 + C 0.723011358313 0.404138831606 0.428347265216 + C 0.663297538544 0.334861154913 0.662298015282 + C 0.726602215584 0.433768590870 0.758774190435 + C 0.675165938979 0.661223799689 0.987384254750 + C 0.767765249048 0.742935080031 0.076374000475 + C 0.686044489286 0.656945273145 0.317369019702 + C 0.767448594921 0.764161529085 0.387273226717 + C 0.682237579382 0.656456054905 0.664723756316 + C 0.742804387874 0.743110656885 0.729033396001 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..fad07e4b8ae37a126a1c83c48d9e0b8622348cfc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 112, + "local_idx": 52, + "prefix": "diamond-zg-A1-112", + "amplitude_ang": 0.12, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3a21a323a96bd54d292c113a76837463a91b4345 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-112", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-112" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..d19214aa174c4f0d6b1f0c319fba0fccd114c662 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-112' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.972290337892 0.004288789875 0.014428944542 + C 0.105738862536 0.070034438995 0.100134490677 + C 0.022773395623 0.001198592280 0.319720355592 + C 0.089751271693 0.099376847380 0.408188074213 + C 0.031177438222 0.027623316999 0.634170815081 + C 0.080872850253 0.080638422476 0.751770202947 + C 0.990601446643 0.329542120997 0.997466756795 + C 0.077573802456 0.424239492087 0.053377798654 + C 0.017771098134 0.335245320575 0.309773903992 + C 0.091787541803 0.377020951327 0.470076853832 + C 0.991560396109 0.334554610336 0.678161830589 + C 0.071289708400 0.429093517190 0.699881151351 + C 0.058786317959 0.644560984169 0.968068949423 + C 0.061941994301 0.748482781754 0.083489887212 + C 0.004608501747 0.680155503410 0.329270506227 + C 0.114352863587 0.748325589146 0.409173418922 + C 0.966175218651 0.655143969446 0.690411906101 + C 0.100508164952 0.765273259530 0.745600553615 + C 0.322005950691 0.981955426789 0.034076907455 + C 0.406513033941 0.087993866756 0.066195212911 + C 0.342184267852 0.998758365673 0.342473496706 + C 0.412006137562 0.067367312717 0.428871192115 + C 0.355017159856 0.985094180841 0.659248028476 + C 0.415889875161 0.102174733311 0.759270324767 + C 0.307414421415 0.350273159370 0.008214886188 + C 0.395483313631 0.442236156166 0.082475092865 + C 0.322645148596 0.350209225090 0.327237742645 + C 0.425434248423 0.396263470622 0.435547099031 + C 0.360836846594 0.340996651315 0.648308901597 + C 0.430333122079 0.386917953559 0.777148582583 + C 0.330682084569 0.678697966962 0.988359045339 + C 0.403675195373 0.744516403919 0.098830045554 + C 0.316817315930 0.668944289150 0.304563248243 + C 0.440587983676 0.738726591737 0.415450122440 + C 0.387378101576 0.664277752124 0.638724915790 + C 0.383193752693 0.752643615891 0.762248625810 + C 0.702789368789 0.984006981199 0.984338006034 + C 0.741829973973 0.076984547467 0.074701144777 + C 0.663920268511 0.014732229588 0.316634781675 + C 0.740425213503 0.074573318637 0.430554465190 + C 0.696720917742 0.981555696194 0.677102487841 + C 0.749230297700 0.113311384379 0.736430466065 + C 0.676516610046 0.354553671768 0.989681836202 + C 0.767527754076 0.398510210579 0.109306641910 + C 0.643830637507 0.352703265012 0.331031178924 + C 0.727940114701 0.420624043008 0.412263418941 + C 0.679866357991 0.343691885943 0.655704086527 + C 0.706208783280 0.439151511395 0.773604960730 + C 0.653284203323 0.662454606478 0.976196431532 + C 0.764974519450 0.741671383974 0.089195153636 + C 0.691194045995 0.666916585979 0.310763647118 + C 0.756085128250 0.748602664340 0.422113304933 + C 0.614896948090 0.703354642382 0.666712226317 + C 0.760449622088 0.757759728285 0.743194191664 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a1695b45bc9d7c91ba9768f984a2d63114669dd1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-112' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..eeb5e36f3f2b30f4957ea9114ce62c78264223b1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-112/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-112' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.972290337892 0.004288789875 0.014428944542 + C 0.105738862536 0.070034438995 0.100134490677 + C 0.022773395623 0.001198592280 0.319720355592 + C 0.089751271693 0.099376847380 0.408188074213 + C 0.031177438222 0.027623316999 0.634170815081 + C 0.080872850253 0.080638422476 0.751770202947 + C 0.990601446643 0.329542120997 0.997466756795 + C 0.077573802456 0.424239492087 0.053377798654 + C 0.017771098134 0.335245320575 0.309773903992 + C 0.091787541803 0.377020951327 0.470076853832 + C 0.991560396109 0.334554610336 0.678161830589 + C 0.071289708400 0.429093517190 0.699881151351 + C 0.058786317959 0.644560984169 0.968068949423 + C 0.061941994301 0.748482781754 0.083489887212 + C 0.004608501747 0.680155503410 0.329270506227 + C 0.114352863587 0.748325589146 0.409173418922 + C 0.966175218651 0.655143969446 0.690411906101 + C 0.100508164952 0.765273259530 0.745600553615 + C 0.322005950691 0.981955426789 0.034076907455 + C 0.406513033941 0.087993866756 0.066195212911 + C 0.342184267852 0.998758365673 0.342473496706 + C 0.412006137562 0.067367312717 0.428871192115 + C 0.355017159856 0.985094180841 0.659248028476 + C 0.415889875161 0.102174733311 0.759270324767 + C 0.307414421415 0.350273159370 0.008214886188 + C 0.395483313631 0.442236156166 0.082475092865 + C 0.322645148596 0.350209225090 0.327237742645 + C 0.425434248423 0.396263470622 0.435547099031 + C 0.360836846594 0.340996651315 0.648308901597 + C 0.430333122079 0.386917953559 0.777148582583 + C 0.330682084569 0.678697966962 0.988359045339 + C 0.403675195373 0.744516403919 0.098830045554 + C 0.316817315930 0.668944289150 0.304563248243 + C 0.440587983676 0.738726591737 0.415450122440 + C 0.387378101576 0.664277752124 0.638724915790 + C 0.383193752693 0.752643615891 0.762248625810 + C 0.702789368789 0.984006981199 0.984338006034 + C 0.741829973973 0.076984547467 0.074701144777 + C 0.663920268511 0.014732229588 0.316634781675 + C 0.740425213503 0.074573318637 0.430554465190 + C 0.696720917742 0.981555696194 0.677102487841 + C 0.749230297700 0.113311384379 0.736430466065 + C 0.676516610046 0.354553671768 0.989681836202 + C 0.767527754076 0.398510210579 0.109306641910 + C 0.643830637507 0.352703265012 0.331031178924 + C 0.727940114701 0.420624043008 0.412263418941 + C 0.679866357991 0.343691885943 0.655704086527 + C 0.706208783280 0.439151511395 0.773604960730 + C 0.653284203323 0.662454606478 0.976196431532 + C 0.764974519450 0.741671383974 0.089195153636 + C 0.691194045995 0.666916585979 0.310763647118 + C 0.756085128250 0.748602664340 0.422113304933 + C 0.614896948090 0.703354642382 0.666712226317 + C 0.760449622088 0.757759728285 0.743194191664 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..4483b82e7f2a3b4b1cd4a3cfd890af3b7cdd08f9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 113, + "local_idx": 53, + "prefix": "diamond-zg-A1-113", + "amplitude_ang": 0.12, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2b37e61652177941426d27bbf84ca49e6492cc10 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-113", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-113" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..59879720ec7fac930ed8e9e18cae362386beee47 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-113' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.992518479031 0.013862465263 0.986393729376 + C 0.099982708919 0.100196812784 0.063769706571 + C 0.974516766885 0.036861608713 0.324377846093 + C 0.102876042514 0.057087011810 0.412746343627 + C 0.007055588606 0.011832840296 0.630016753086 + C 0.079120513679 0.062047974891 0.790340233441 + C 0.031877773379 0.320934921012 0.009817443791 + C 0.082615945660 0.415580994151 0.092971046689 + C 0.986858596132 0.322969427958 0.360084709379 + C 0.074005830160 0.421428060792 0.438860941751 + C 0.990728731746 0.344934737263 0.645616709944 + C 0.073153408016 0.425667418204 0.771591286052 + C 0.987170612742 0.664079833724 0.009613824605 + C 0.087787568551 0.738124896117 0.102374962126 + C 0.960054418267 0.641526619849 0.341290636013 + C 0.070687275207 0.727626434389 0.436743859055 + C 0.992030112287 0.663503038837 0.667341756201 + C 0.120190725133 0.720262326622 0.766914464333 + C 0.351779917162 0.993669977959 0.990728608605 + C 0.383755041228 0.071230811399 0.085167822210 + C 0.316765915603 0.051910909931 0.325701375394 + C 0.415066057177 0.085291569417 0.414396326290 + C 0.317320184733 0.033043694310 0.656348368530 + C 0.400626705611 0.082867595663 0.745948253408 + C 0.343515900555 0.326870104276 0.009347878960 + C 0.396190795467 0.464082288719 0.063728548334 + C 0.359101973676 0.309306772631 0.330054224096 + C 0.368433290750 0.430417604972 0.432273734335 + C 0.346340091799 0.335530086688 0.677487068313 + C 0.425095789555 0.394561811808 0.777717023431 + C 0.373423031608 0.629722870919 0.995692757662 + C 0.406555161656 0.753303937048 0.098320771270 + C 0.342120865306 0.671011721942 0.312031825952 + C 0.422300501209 0.757786085949 0.400011560632 + C 0.346673336624 0.671999864669 0.640192603683 + C 0.424828222152 0.742329723762 0.728383556004 + C 0.683295809457 0.972421216835 0.014606383369 + C 0.743135438678 0.081285236887 0.093546824837 + C 0.620462659468 0.040542554700 0.341129846765 + C 0.788777006629 0.085112709435 0.395973059033 + C 0.653022890864 0.002884337649 0.710039329108 + C 0.752379410011 0.080399974551 0.774623099075 + C 0.691620161209 0.306853742193 0.000702206099 + C 0.754340068406 0.412626903668 0.069300706559 + C 0.690947552748 0.317513932090 0.295744610144 + C 0.756005345425 0.429316716596 0.406301425923 + C 0.684757459182 0.339150942147 0.658825240116 + C 0.766381159134 0.393441501440 0.785115367114 + C 0.697327859969 0.675982220869 0.966809844880 + C 0.777349492025 0.733872934959 0.074520303985 + C 0.685201424915 0.679021367659 0.318027764403 + C 0.758631906869 0.734529513598 0.433007427446 + C 0.698394873732 0.663128478207 0.656079933453 + C 0.752972185887 0.742494829257 0.734240523015 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ac8dbcc2de9bb010c6536d352d6b3c140dd63eda --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-113' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..342d9f7a18a1f79ddf5c9e6023b5b43510f43f17 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-113/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-113' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.992518479031 0.013862465263 0.986393729376 + C 0.099982708919 0.100196812784 0.063769706571 + C 0.974516766885 0.036861608713 0.324377846093 + C 0.102876042514 0.057087011810 0.412746343627 + C 0.007055588606 0.011832840296 0.630016753086 + C 0.079120513679 0.062047974891 0.790340233441 + C 0.031877773379 0.320934921012 0.009817443791 + C 0.082615945660 0.415580994151 0.092971046689 + C 0.986858596132 0.322969427958 0.360084709379 + C 0.074005830160 0.421428060792 0.438860941751 + C 0.990728731746 0.344934737263 0.645616709944 + C 0.073153408016 0.425667418204 0.771591286052 + C 0.987170612742 0.664079833724 0.009613824605 + C 0.087787568551 0.738124896117 0.102374962126 + C 0.960054418267 0.641526619849 0.341290636013 + C 0.070687275207 0.727626434389 0.436743859055 + C 0.992030112287 0.663503038837 0.667341756201 + C 0.120190725133 0.720262326622 0.766914464333 + C 0.351779917162 0.993669977959 0.990728608605 + C 0.383755041228 0.071230811399 0.085167822210 + C 0.316765915603 0.051910909931 0.325701375394 + C 0.415066057177 0.085291569417 0.414396326290 + C 0.317320184733 0.033043694310 0.656348368530 + C 0.400626705611 0.082867595663 0.745948253408 + C 0.343515900555 0.326870104276 0.009347878960 + C 0.396190795467 0.464082288719 0.063728548334 + C 0.359101973676 0.309306772631 0.330054224096 + C 0.368433290750 0.430417604972 0.432273734335 + C 0.346340091799 0.335530086688 0.677487068313 + C 0.425095789555 0.394561811808 0.777717023431 + C 0.373423031608 0.629722870919 0.995692757662 + C 0.406555161656 0.753303937048 0.098320771270 + C 0.342120865306 0.671011721942 0.312031825952 + C 0.422300501209 0.757786085949 0.400011560632 + C 0.346673336624 0.671999864669 0.640192603683 + C 0.424828222152 0.742329723762 0.728383556004 + C 0.683295809457 0.972421216835 0.014606383369 + C 0.743135438678 0.081285236887 0.093546824837 + C 0.620462659468 0.040542554700 0.341129846765 + C 0.788777006629 0.085112709435 0.395973059033 + C 0.653022890864 0.002884337649 0.710039329108 + C 0.752379410011 0.080399974551 0.774623099075 + C 0.691620161209 0.306853742193 0.000702206099 + C 0.754340068406 0.412626903668 0.069300706559 + C 0.690947552748 0.317513932090 0.295744610144 + C 0.756005345425 0.429316716596 0.406301425923 + C 0.684757459182 0.339150942147 0.658825240116 + C 0.766381159134 0.393441501440 0.785115367114 + C 0.697327859969 0.675982220869 0.966809844880 + C 0.777349492025 0.733872934959 0.074520303985 + C 0.685201424915 0.679021367659 0.318027764403 + C 0.758631906869 0.734529513598 0.433007427446 + C 0.698394873732 0.663128478207 0.656079933453 + C 0.752972185887 0.742494829257 0.734240523015 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..368b73314e33e8000bb8f945a3875a86af337374 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 117, + "local_idx": 57, + "prefix": "diamond-zg-A1-117", + "amplitude_ang": 0.12, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6ced260fd3670fe61de01d6a5a15c5d86ca88849 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-117", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-117" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..93eddec8d889123632ab76918659ebdb2e56e4ff --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-117' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.020065954450 0.022074431184 0.968175755857 + C 0.066823429975 0.098004657094 0.094759737549 + C 0.013443996561 0.002870201496 0.300980974860 + C 0.083756901014 0.069141216080 0.423520100203 + C 0.011730042562 0.985390696325 0.656194102986 + C 0.122209022126 0.088557577173 0.739108159804 + C 0.988383013659 0.340250197577 0.021539933782 + C 0.083354983973 0.445573938612 0.052742303901 + C 0.004203924802 0.351086026610 0.283351324035 + C 0.073628519365 0.424951315038 0.439338812402 + C 0.012798908790 0.329610811074 0.656457714971 + C 0.073379799943 0.415115941850 0.762130405033 + C 0.014597137353 0.680303707109 0.976661619652 + C 0.084580417772 0.762003584952 0.074058549277 + C 0.991790869421 0.687667806002 0.333985302865 + C 0.083498384479 0.795403779246 0.411159762960 + C 0.003574493270 0.660415299814 0.690593188833 + C 0.059412993758 0.747092373308 0.759710101843 + C 0.312056975365 0.023422214477 0.978089926277 + C 0.419264903963 0.084231877773 0.086663152190 + C 0.338737338067 0.998066394088 0.347035539467 + C 0.421418910060 0.101587237081 0.404486363994 + C 0.306284971974 0.993246421948 0.680962653541 + C 0.421342423424 0.100076115109 0.775983863906 + C 0.366719358351 0.353987114400 0.980514557044 + C 0.436607564696 0.373613572911 0.097938654431 + C 0.319410204924 0.334512018680 0.355429086356 + C 0.410485023872 0.383339677889 0.449394044973 + C 0.320264066754 0.302215832300 0.672898945040 + C 0.411104771092 0.445893739918 0.738810922922 + C 0.330637273867 0.661729559495 0.970279199772 + C 0.401095214813 0.741605823445 0.085593197316 + C 0.303952786558 0.672243348892 0.333756756259 + C 0.383171547674 0.743362668072 0.432204239200 + C 0.321285024241 0.700609961142 0.655025542244 + C 0.411283163522 0.750266039119 0.761621213800 + C 0.647324268930 0.994199804363 0.012816125635 + C 0.734516105637 0.091881501409 0.092366602036 + C 0.656261194070 0.017590434510 0.324256638333 + C 0.772424527303 0.100543732478 0.403234424973 + C 0.671378209455 0.974970417116 0.663923624816 + C 0.759549825896 0.083243118512 0.752923805170 + C 0.676988505814 0.337513042808 0.966424749031 + C 0.764045408180 0.450801709708 0.038453544456 + C 0.661000795556 0.337202726375 0.345264169105 + C 0.724807843646 0.394489898577 0.420525409109 + C 0.660120957365 0.330849809555 0.664879229891 + C 0.771477781921 0.386818287330 0.749872068720 + C 0.717246307076 0.636917226148 0.993462475745 + C 0.763318567446 0.708029812397 0.096285045128 + C 0.701327151158 0.653639578101 0.337988261562 + C 0.767585668738 0.731579825100 0.412182773514 + C 0.678640616234 0.686212200567 0.660468256608 + C 0.723725891502 0.768598859724 0.762705235504 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..4bb3fea5e3c6f587052eaba82fc805ba9469592e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-117' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..736dcf472b9c44279cedb45e5e5f732f319128b7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-117/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-117' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.020065954450 0.022074431184 0.968175755857 + C 0.066823429975 0.098004657094 0.094759737549 + C 0.013443996561 0.002870201496 0.300980974860 + C 0.083756901014 0.069141216080 0.423520100203 + C 0.011730042562 0.985390696325 0.656194102986 + C 0.122209022126 0.088557577173 0.739108159804 + C 0.988383013659 0.340250197577 0.021539933782 + C 0.083354983973 0.445573938612 0.052742303901 + C 0.004203924802 0.351086026610 0.283351324035 + C 0.073628519365 0.424951315038 0.439338812402 + C 0.012798908790 0.329610811074 0.656457714971 + C 0.073379799943 0.415115941850 0.762130405033 + C 0.014597137353 0.680303707109 0.976661619652 + C 0.084580417772 0.762003584952 0.074058549277 + C 0.991790869421 0.687667806002 0.333985302865 + C 0.083498384479 0.795403779246 0.411159762960 + C 0.003574493270 0.660415299814 0.690593188833 + C 0.059412993758 0.747092373308 0.759710101843 + C 0.312056975365 0.023422214477 0.978089926277 + C 0.419264903963 0.084231877773 0.086663152190 + C 0.338737338067 0.998066394088 0.347035539467 + C 0.421418910060 0.101587237081 0.404486363994 + C 0.306284971974 0.993246421948 0.680962653541 + C 0.421342423424 0.100076115109 0.775983863906 + C 0.366719358351 0.353987114400 0.980514557044 + C 0.436607564696 0.373613572911 0.097938654431 + C 0.319410204924 0.334512018680 0.355429086356 + C 0.410485023872 0.383339677889 0.449394044973 + C 0.320264066754 0.302215832300 0.672898945040 + C 0.411104771092 0.445893739918 0.738810922922 + C 0.330637273867 0.661729559495 0.970279199772 + C 0.401095214813 0.741605823445 0.085593197316 + C 0.303952786558 0.672243348892 0.333756756259 + C 0.383171547674 0.743362668072 0.432204239200 + C 0.321285024241 0.700609961142 0.655025542244 + C 0.411283163522 0.750266039119 0.761621213800 + C 0.647324268930 0.994199804363 0.012816125635 + C 0.734516105637 0.091881501409 0.092366602036 + C 0.656261194070 0.017590434510 0.324256638333 + C 0.772424527303 0.100543732478 0.403234424973 + C 0.671378209455 0.974970417116 0.663923624816 + C 0.759549825896 0.083243118512 0.752923805170 + C 0.676988505814 0.337513042808 0.966424749031 + C 0.764045408180 0.450801709708 0.038453544456 + C 0.661000795556 0.337202726375 0.345264169105 + C 0.724807843646 0.394489898577 0.420525409109 + C 0.660120957365 0.330849809555 0.664879229891 + C 0.771477781921 0.386818287330 0.749872068720 + C 0.717246307076 0.636917226148 0.993462475745 + C 0.763318567446 0.708029812397 0.096285045128 + C 0.701327151158 0.653639578101 0.337988261562 + C 0.767585668738 0.731579825100 0.412182773514 + C 0.678640616234 0.686212200567 0.660468256608 + C 0.723725891502 0.768598859724 0.762705235504 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..2100cab35fe76ec683fdda4a57b4a230dce0a451 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 118, + "local_idx": 58, + "prefix": "diamond-zg-A1-118", + "amplitude_ang": 0.12, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..89ab4126acbd7bb62db320d9729ff9f5910f03d7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-118", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-118" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..272b704ff024b59118106ab2b2c6a3afa41f005b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-118' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.029440083408 0.036114086173 0.990972070443 + C 0.068149224521 0.090132266198 0.085599272134 + C 0.988867925224 0.057615326462 0.323029366030 + C 0.102957376758 0.057241228453 0.436411509787 + C 0.002375040452 0.999896039138 0.648665595320 + C 0.080498115817 0.100101373485 0.747596279976 + C 0.993925392815 0.367524527052 0.000428978243 + C 0.098263642499 0.412413951810 0.086819817835 + C 0.005642952869 0.342806334502 0.317643485922 + C 0.073398218109 0.425712358703 0.395050553786 + C 0.982045753266 0.371049169356 0.646360654780 + C 0.123718007513 0.410381912970 0.737119993019 + C 0.003679087079 0.672930142609 0.963732998744 + C 0.082130518807 0.743538130359 0.072955884947 + C 0.990521647714 0.671226892791 0.339860367980 + C 0.088157163414 0.759124803652 0.432008310701 + C 0.978183734761 0.658775988501 0.686884332808 + C 0.074176338268 0.752887461116 0.781955641883 + C 0.327841060647 0.995169404483 0.023531923229 + C 0.435096812198 0.057758779684 0.102069988006 + C 0.313629601630 0.020617377780 0.337467481037 + C 0.407908047876 0.107963784875 0.433391860335 + C 0.359717758858 0.999280997441 0.648139762394 + C 0.405708867652 0.097165943491 0.714087892861 + C 0.325222997081 0.354127236777 0.019451463212 + C 0.446348171553 0.396873299513 0.065776061963 + C 0.340736333720 0.335140474396 0.333578281408 + C 0.420066342396 0.412279073098 0.423605907711 + C 0.321151445876 0.330118286501 0.691641453901 + C 0.412560004336 0.446377653612 0.737025477743 + C 0.324869671434 0.639342811206 0.000316890104 + C 0.452374021610 0.740992932185 0.055406018648 + C 0.334776761161 0.662659021514 0.348714922776 + C 0.447183409643 0.734195856770 0.430576889598 + C 0.351552568803 0.640570410776 0.680632015836 + C 0.425301694086 0.753462054259 0.728423433542 + C 0.660468424876 0.015756343901 0.974912648300 + C 0.761033789284 0.058017329709 0.078693434628 + C 0.642093829644 0.011297959920 0.342948078123 + C 0.735004403928 0.082216687866 0.416245507197 + C 0.670620518310 0.017572672938 0.636814034394 + C 0.750571732019 0.083095319646 0.737068503575 + C 0.639641114625 0.385982255665 0.997995404750 + C 0.729593225797 0.457127998653 0.058696232600 + C 0.644184856477 0.358584701418 0.319691171680 + C 0.736908142983 0.419463620949 0.422654082950 + C 0.667618867713 0.333857211201 0.665351020682 + C 0.747223687508 0.408321816605 0.747412073107 + C 0.660248770515 0.664276234395 0.991742330127 + C 0.756837044012 0.763308094141 0.076913376914 + C 0.683816277203 0.653167918266 0.338721730338 + C 0.767576766036 0.752778822729 0.386464602408 + C 0.677925616392 0.646398752312 0.668786959226 + C 0.737922032877 0.750651571419 0.740403162855 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..93b368c625e04a5da14b7f9e999762a9fad7ffee --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-118' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..de8df522d44b29ae0fc5ffb291281f03443b4a80 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-118/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-118' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.029440083408 0.036114086173 0.990972070443 + C 0.068149224521 0.090132266198 0.085599272134 + C 0.988867925224 0.057615326462 0.323029366030 + C 0.102957376758 0.057241228453 0.436411509787 + C 0.002375040452 0.999896039138 0.648665595320 + C 0.080498115817 0.100101373485 0.747596279976 + C 0.993925392815 0.367524527052 0.000428978243 + C 0.098263642499 0.412413951810 0.086819817835 + C 0.005642952869 0.342806334502 0.317643485922 + C 0.073398218109 0.425712358703 0.395050553786 + C 0.982045753266 0.371049169356 0.646360654780 + C 0.123718007513 0.410381912970 0.737119993019 + C 0.003679087079 0.672930142609 0.963732998744 + C 0.082130518807 0.743538130359 0.072955884947 + C 0.990521647714 0.671226892791 0.339860367980 + C 0.088157163414 0.759124803652 0.432008310701 + C 0.978183734761 0.658775988501 0.686884332808 + C 0.074176338268 0.752887461116 0.781955641883 + C 0.327841060647 0.995169404483 0.023531923229 + C 0.435096812198 0.057758779684 0.102069988006 + C 0.313629601630 0.020617377780 0.337467481037 + C 0.407908047876 0.107963784875 0.433391860335 + C 0.359717758858 0.999280997441 0.648139762394 + C 0.405708867652 0.097165943491 0.714087892861 + C 0.325222997081 0.354127236777 0.019451463212 + C 0.446348171553 0.396873299513 0.065776061963 + C 0.340736333720 0.335140474396 0.333578281408 + C 0.420066342396 0.412279073098 0.423605907711 + C 0.321151445876 0.330118286501 0.691641453901 + C 0.412560004336 0.446377653612 0.737025477743 + C 0.324869671434 0.639342811206 0.000316890104 + C 0.452374021610 0.740992932185 0.055406018648 + C 0.334776761161 0.662659021514 0.348714922776 + C 0.447183409643 0.734195856770 0.430576889598 + C 0.351552568803 0.640570410776 0.680632015836 + C 0.425301694086 0.753462054259 0.728423433542 + C 0.660468424876 0.015756343901 0.974912648300 + C 0.761033789284 0.058017329709 0.078693434628 + C 0.642093829644 0.011297959920 0.342948078123 + C 0.735004403928 0.082216687866 0.416245507197 + C 0.670620518310 0.017572672938 0.636814034394 + C 0.750571732019 0.083095319646 0.737068503575 + C 0.639641114625 0.385982255665 0.997995404750 + C 0.729593225797 0.457127998653 0.058696232600 + C 0.644184856477 0.358584701418 0.319691171680 + C 0.736908142983 0.419463620949 0.422654082950 + C 0.667618867713 0.333857211201 0.665351020682 + C 0.747223687508 0.408321816605 0.747412073107 + C 0.660248770515 0.664276234395 0.991742330127 + C 0.756837044012 0.763308094141 0.076913376914 + C 0.683816277203 0.653167918266 0.338721730338 + C 0.767576766036 0.752778822729 0.386464602408 + C 0.677925616392 0.646398752312 0.668786959226 + C 0.737922032877 0.750651571419 0.740403162855 + +K_POINTS automatic +2 2 2 0 0 0